Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | CaMg30CoO32 | data_[Ca1Mg30Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5661]
_cell_length_b [8.5661]
_cell_length_c [8.5447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg30CoO32]
_chemical_formula_sum '[Ca1 Mg30 Co1 O32]'
_cell_volume [627.0013]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2533 0.2535 1
Mg Mg2 8 0.2502 0.5000 0.2505 1
Mg Mg3 4 0.2494 0.2494 0.5000 1
Mg Mg4 4 0.2529 0.2529 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Co Co9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2494 0.2494 0.2499 1
O O11 4 0.0000 0.2558 0.5000 1
O O12 4 0.0000 0.2621 0.0000 1
O O13 4 0.0000 0.5000 0.2517 1
O O14 4 0.2507 0.5000 0.5000 1
O O15 4 0.2520 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2626 1
O O17 2 0.5000 0.5000 0.2503 1
] | 1.806 | 0.026 | 0.4329 | 0.0325 |
MP | ScRhO3 | data_[Sc8Rh8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5604]
_cell_length_b [7.5317]
_cell_length_c [10.4171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScRhO3]
_chemical_formula_sum '[Sc8 Rh8 O24]'
_cell_volume [432.8519]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0646 0.2329 0.2895 1
Sc Sc1 4 0.4314 0.7405 0.7253 1
Rh Rh2 2 0.0000 0.0000 0.0000 1
Rh Rh3 2 0.0000 0.0000 0.5000 1
Rh Rh4 2 0.5000 0.0000 0.0000 1
Rh Rh5 2 0.5000 0.0000 0.5000 1
O O6 4 0.0748 0.7483 0.9641 1
O O7 4 0.1454 0.5461 0.7534 1
O O8 4 0.2140 0.5997 0.2537 1
O O9 4 0.2928 0.1024 0.5461 1
O O10 4 0.3497 0.0365 0.1096 1
O O11 4 0.4239 0.2499 0.3881 1
] | 1.12 | 0.025 | 0.3359 | 0.0315 |
MP | NaZr2CuF11 | data_[Na1Zr2Cu1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5693]
_cell_length_b [5.8899]
_cell_length_c [7.7680]
_cell_angle_alpha [110.4950]
_cell_angle_beta [96.1511]
_cell_angle_gamma [105.9828]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaZr2CuF11]
_chemical_formula_sum '[Na1 Zr2 Cu1 F11]'
_cell_volume [223.5173]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.4842 0.2680 0.7630 1
Cu Cu2 1 0.0000 0.5000 0.5000 1
F F3 2 0.1906 0.9448 0.7178 1
F F4 2 0.2220 0.3999 0.6503 1
F F5 2 0.2408 0.5163 0.3415 1
F F6 2 0.2486 0.8221 0.1136 1
F F7 2 0.3469 0.3392 0.0239 1
F F8 1 0.5000 0.0000 0.5000 1
] | 0.871 | 0.0 | 0.2904 | 0.0 |
MP | AsS3(NF3)2 | data_[As4S12N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6318]
_cell_length_b [8.5034]
_cell_length_c [11.4173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsS3(NF3)2]
_chemical_formula_sum '[As4 S12 N8 F24]'
_cell_volume [833.9068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.2681 0.6048 0.6266 1
S S1 4 0.0381 0.1505 0.6135 1
S S2 4 0.1457 0.1308 0.4444 1
S S3 4 0.3506 0.0686 0.6413 1
N N4 4 0.1941 0.1104 0.6950 1
N N5 4 0.3157 0.0872 0.5034 1
F F6 4 0.0905 0.5205 0.6631 1
F F7 4 0.1594 0.7188 0.0779 1
F F8 4 0.2356 0.5285 0.4835 1
F F9 4 0.2939 0.6873 0.7702 1
F F10 4 0.3713 0.0661 0.1770 1
F F11 4 0.4407 0.6984 0.5932 1
] | 1.504 | 0.172 | 0.3942 | 0.1397 |
MP | Li3MnCoO5 | data_[Li6Mn2Co2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0368]
_cell_length_b [5.0995]
_cell_length_c [7.7036]
_cell_angle_alpha [83.6253]
_cell_angle_beta [71.4826]
_cell_angle_gamma [70.9812]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnCoO5]
_chemical_formula_sum '[Li6 Mn2 Co2 O10]'
_cell_volume [177.3757]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0916 0.5052 0.8071 1
Li Li1 1 0.2946 0.5021 0.4017 1
Li Li2 1 0.5114 0.5002 0.9890 1
Li Li3 1 0.6002 0.9979 0.8024 1
Li Li4 1 0.6971 0.4975 0.6067 1
Li Li5 1 0.9033 0.4985 0.1969 1
Mn Mn6 1 0.0025 0.9951 0.9961 1
Mn Mn7 1 0.7983 0.0026 0.4015 1
Co Co8 1 0.1949 0.0032 0.6071 1
Co Co9 1 0.4038 0.0003 0.1907 1
O O10 1 0.0348 0.2303 0.4028 1
O O11 1 0.1285 0.7753 0.2023 1
O O12 1 0.2449 0.2200 0.0125 1
O O13 1 0.3190 0.7659 0.8122 1
O O14 1 0.4609 0.2229 0.5806 1
O O15 1 0.5515 0.7804 0.3957 1
O O16 1 0.6744 0.2218 0.1958 1
O O17 1 0.7598 0.7701 0.0057 1
O O18 1 0.8728 0.2327 0.8110 1
O O19 1 0.9557 0.7780 0.5822 1
] | 1.623 | 0.051 | 0.4101 | 0.0552 |
MP | Cs(TeO3)2 | data_[Cs6Te12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4207]
_cell_length_b [7.4207]
_cell_length_c [18.5031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs(TeO3)2]
_chemical_formula_sum '[Cs6 Te12 O36]'
_cell_volume [882.4004]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.1224 1
Te Te1 9 0.0000 0.5000 0.0000 1
Te Te2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0623 0.5312 0.1027 1
O O4 18 0.0713 0.5357 0.3527 1
] | 0.362 | 0.0 | 0.165 | 0.0 |
MP | BaLi2NiO3 | data_[Ba8Li16Ni8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4375]
_cell_length_b [13.7553]
_cell_length_c [11.1904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLi2NiO3]
_chemical_formula_sum '[Ba8 Li16 Ni8 O24]'
_cell_volume [790.3432]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0477 0.1998 0.8217 1
Ba Ba1 4 0.3078 0.6065 0.0744 1
Li Li2 4 0.2279 0.1426 0.1244 1
Li Li3 4 0.2329 0.5084 0.4804 1
Li Li4 4 0.2510 0.1677 0.5894 1
Li Li5 4 0.4943 0.5637 0.6833 1
Ni Ni6 4 0.0686 0.0236 0.2887 1
Ni Ni7 4 0.3444 0.6913 0.4173 1
O O8 4 0.0470 0.7399 0.4405 1
O O9 4 0.1586 0.0007 0.1455 1
O O10 4 0.1829 0.0544 0.6807 1
O O11 4 0.2040 0.1179 0.4107 1
O O12 4 0.4462 0.1031 0.9719 1
O O13 4 0.4707 0.7354 0.2896 1
] | 2.347 | 0.114 | 0.4911 | 0.1026 |
MP | TiO2 | data_[Ti18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9043]
_cell_length_b [11.7148]
_cell_length_c [11.7387]
_cell_angle_alpha [94.1941]
_cell_angle_beta [114.9130]
_cell_angle_gamma [114.9805]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti18 O36]'
_cell_volume [1066.2343]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0737 0.9088 0.7502 1
Ti Ti1 1 0.0752 0.2439 0.4156 1
Ti Ti2 1 0.0755 0.5708 0.0832 1
Ti Ti3 1 0.1581 0.0082 0.3199 1
Ti Ti4 1 0.1643 0.6714 0.6498 1
Ti Ti5 1 0.1652 0.3370 0.9825 1
Ti Ti6 1 0.2517 0.9064 0.0845 1
Ti Ti7 1 0.2580 0.5757 0.4171 1
Ti Ti8 1 0.2622 0.2434 0.7495 1
Ti Ti9 1 0.5679 0.0862 0.5885 1
Ti Ti10 1 0.5719 0.4153 0.2550 1
Ti Ti11 1 0.5749 0.7490 0.9189 1
Ti Ti12 1 0.6634 0.8392 0.5013 1
Ti Ti13 1 0.6656 0.1666 0.1697 1
Ti Ti14 1 0.6739 0.5026 0.8358 1
Ti Ti15 1 0.7471 0.7511 0.2522 1
Ti Ti16 1 0.7517 0.0840 0.9169 1
Ti Ti17 1 0.7564 0.4174 0.5848 1
O O18 1 0.1169 0.1459 0.3208 1
O O19 1 0.1204 0.8816 0.9101 1
O O20 1 0.1208 0.8066 0.6650 1
O O21 1 0.1226 0.5399 0.2409 1
O O22 1 0.1277 0.4753 0.9961 1
O O23 1 0.1294 0.2155 0.5746 1
O O24 1 0.1960 0.9854 0.1833 1
O O25 1 0.2036 0.6608 0.5119 1
O O26 1 0.2070 0.7461 0.1106 1
O O27 1 0.2111 0.0829 0.7765 1
O O28 1 0.2119 0.3289 0.8480 1
O O29 1 0.2169 0.4189 0.4497 1
O O30 1 0.3490 0.0494 0.4759 1
O O31 1 0.3494 0.3674 0.1389 1
O O32 1 0.3521 0.7004 0.8025 1
O O33 1 0.4785 0.0111 0.1364 1
O O34 1 0.4840 0.6793 0.4679 1
O O35 1 0.4878 0.3439 0.7961 1
O O36 1 0.6009 0.0733 0.7521 1
O O37 1 0.6039 0.4032 0.4186 1
O O38 1 0.6070 0.9669 0.5185 1
O O39 1 0.6075 0.7395 0.0831 1
O O40 1 0.6225 0.3018 0.1890 1
O O41 1 0.6284 0.6364 0.8562 1
O O42 1 0.7073 0.8299 0.3655 1
O O43 1 0.7075 0.5866 0.2677 1
O O44 1 0.7113 0.9188 0.9291 1
O O45 1 0.7160 0.2537 0.6020 1
O O46 1 0.7226 0.1593 0.0407 1
O O47 1 0.7366 0.5009 0.7099 1
O O48 1 0.8482 0.1958 0.3248 1
O O49 1 0.8492 0.5230 0.9911 1
O O50 1 0.8502 0.8688 0.6537 1
O O51 1 0.9697 0.1859 0.9453 1
O O52 1 0.9704 0.8579 0.2955 1
O O53 1 0.9741 0.5166 0.6129 1
] | 3.349 | 0.054 | 0.5745 | 0.0577 |
MP | Sb4PtC4(O2F11)2 | data_[Sb16Pt4C16O16F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0518]
_cell_length_b [10.0131]
_cell_length_c [18.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb4PtC4(O2F11)2]
_chemical_formula_sum '[Sb16 Pt4 C16 O16 F88]'
_cell_volume [2323.9570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0528 0.7459 0.3312 1
Sb Sb1 4 0.0681 0.2413 0.9849 1
Sb Sb2 4 0.3784 0.2454 0.3674 1
Sb Sb3 4 0.4894 0.2408 0.6764 1
Pt Pt4 4 0.2716 0.7414 0.5897 1
C C5 4 0.2248 0.6225 0.1539 1
C C6 4 0.2352 0.5916 0.6500 1
C C7 4 0.3043 0.6136 0.0251 1
C C8 4 0.3201 0.6120 0.5230 1
O O9 4 0.1978 0.5409 0.1880 1
O O10 4 0.2133 0.5033 0.6819 1
O O11 4 0.3207 0.5336 0.9855 1
O O12 4 0.3480 0.5431 0.4825 1
F F13 4 0.0210 0.1970 0.0822 1
F F14 4 0.0341 0.6113 0.5616 1
F F15 4 0.0449 0.5731 0.8596 1
F F16 4 0.0462 0.6333 0.0346 1
F F17 4 0.0584 0.5588 0.3179 1
F F18 4 0.0850 0.2457 0.7302 1
F F19 4 0.1113 0.2207 0.3959 1
F F20 4 0.1260 0.7174 0.7545 1
F F21 4 0.1587 0.1305 0.5439 1
F F22 4 0.1683 0.1025 0.0176 1
F F23 4 0.1812 0.7329 0.4088 1
F F24 4 0.2794 0.1210 0.8267 1
F F25 4 0.2851 0.1027 0.3323 1
F F26 4 0.3532 0.2486 0.9652 1
F F27 4 0.3861 0.1089 0.6377 1
F F28 4 0.3968 0.1222 0.1285 1
F F29 4 0.4096 0.2381 0.2609 1
F F30 4 0.4148 0.6292 0.2699 1
F F31 4 0.4262 0.6097 0.7613 1
F F32 4 0.4397 0.7256 0.9028 1
F F33 4 0.4865 0.1207 0.8895 1
F F34 4 0.4917 0.1194 0.3963 1
] | 3.554 | 0.106 | 0.5889 | 0.0971 |
MP | SrI2 | data_[Sr8I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.0376]
_cell_length_b [15.5828]
_cell_length_c [8.3208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SrI2]
_chemical_formula_sum '[Sr8 I16]'
_cell_volume [1042.1738]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2231 0.6109 0.4497 1
I I1 8 0.0053 0.5319 0.7675 1
I I2 8 0.1592 0.2032 0.1082 1
] | 3.841 | 0.01 | 0.6078 | 0.0152 |
MP | CaNiO3 | data_[Ca2Ni2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.1950]
_cell_length_b [5.1950]
_cell_length_c [4.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CaNiO3]
_chemical_formula_sum '[Ca2 Ni2 O6]'
_cell_volume [111.9301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.2655 1
Ni Ni1 2 0.0000 0.0000 0.4855 1
O O2 6 0.1592 0.3184 0.7338 1
] | 1.229 | 0.073 | 0.3537 | 0.0729 |
MP | Li4Ti3Mn2V3O16 | data_[Li4Ti3Mn2V3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9450]
_cell_length_b [5.9532]
_cell_length_c [9.9349]
_cell_angle_alpha [90.3565]
_cell_angle_beta [90.1477]
_cell_angle_gamma [119.9373]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti3Mn2V3O16]
_chemical_formula_sum '[Li4 Ti3 Mn2 V3 O16]'
_cell_volume [304.6811]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3319 0.6644 0.6068 1
Li Li1 1 0.6678 0.3286 0.1068 1
Li Li2 1 0.9958 0.9980 0.5013 1
Li Li3 1 0.9972 0.0029 0.0027 1
Ti Ti4 1 0.1726 0.8297 0.2814 1
Ti Ti5 1 0.3384 0.1656 0.7812 1
Ti Ti6 1 0.8326 0.6625 0.7834 1
Mn Mn7 1 0.3381 0.6732 0.0035 1
Mn Mn8 1 0.6718 0.3367 0.5032 1
V V9 1 0.1671 0.3316 0.2880 1
V V10 1 0.6631 0.8224 0.2854 1
V V11 1 0.8347 0.1709 0.7887 1
O O12 1 0.0017 0.9965 0.1857 1
O O13 1 0.0371 0.5037 0.1763 1
O O14 1 0.1428 0.3121 0.8914 1
O O15 1 0.1555 0.8487 0.8923 1
O O16 1 0.3102 0.1673 0.3916 1
O O17 1 0.3323 0.6690 0.3952 1
O O18 1 0.4767 0.9672 0.1729 1
O O19 1 0.4977 0.5270 0.1754 1
O O20 1 0.5114 0.4818 0.6758 1
O O21 1 0.5221 0.0357 0.6769 1
O O22 1 0.6619 0.3370 0.8946 1
O O23 1 0.6884 0.8465 0.8924 1
O O24 1 0.8348 0.1434 0.3891 1
O O25 1 0.8500 0.6881 0.3925 1
O O26 1 0.9665 0.4884 0.6730 1
O O27 1 0.9997 0.0009 0.6848 1
] | 0.99 | 0.038 | 0.3131 | 0.0438 |
MP | Li3Co3(PO4)4 | data_[Li3Co3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0806]
_cell_length_b [7.6840]
_cell_length_c [8.0172]
_cell_angle_alpha [87.9007]
_cell_angle_beta [89.0983]
_cell_angle_gamma [85.6906]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Co3(PO4)4]
_chemical_formula_sum '[Li3 Co3 P4 O16]'
_cell_volume [311.8675]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0887 0.4032 0.8634 1
Li Li1 1 0.6022 0.8958 0.6383 1
Li Li2 1 0.9121 0.5959 0.1408 1
Co Co3 1 0.4055 0.0997 0.3578 1
Co Co4 1 0.4842 0.9886 0.9787 1
Co Co5 1 0.9990 0.5233 0.5134 1
P P6 1 0.0324 0.7991 0.8090 1
P P7 1 0.4638 0.7007 0.3071 1
P P8 1 0.5350 0.3039 0.6891 1
P P9 1 0.9654 0.1971 0.1925 1
O O10 1 0.0551 0.6438 0.9286 1
O O11 1 0.0699 0.2394 0.3712 1
O O12 1 0.1839 0.0517 0.1427 1
O O13 1 0.1966 0.6135 0.3169 1
O O14 1 0.3023 0.8872 0.8013 1
O O15 1 0.3174 0.4477 0.6428 1
O O16 1 0.4412 0.8583 0.4264 1
O O17 1 0.4602 0.2317 0.8666 1
O O18 1 0.5381 0.7640 0.1277 1
O O19 1 0.5481 0.1500 0.5668 1
O O20 1 0.6877 0.5655 0.3657 1
O O21 1 0.6938 0.1124 0.2087 1
O O22 1 0.8082 0.3834 0.6838 1
O O23 1 0.8158 0.9433 0.8560 1
O O24 1 0.9395 0.3526 0.0756 1
O O25 1 0.9539 0.7481 0.6289 1
] | 0.387 | 0.043 | 0.1727 | 0.0483 |
MP | ThUH8(C2O5)4 | data_[Th2U2H16C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [8.6816]
_cell_length_b [10.9276]
_cell_length_c [9.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [ThUH8(C2O5)4]
_chemical_formula_sum '[Th2 U2 H16 C16 O40]'
_cell_volume [911.8774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.0000 0.0000 1
U U1 2 0.0000 0.5000 0.5000 1
H H2 8 0.0757 0.2143 0.4527 1
H H3 8 0.0760 0.2871 0.9529 1
C C4 8 0.2087 0.4441 0.7813 1
C C5 8 0.2116 0.0555 0.2838 1
O O6 8 0.0958 0.4009 0.7153 1
O O7 8 0.0980 0.0998 0.2201 1
O O8 8 0.2324 0.4058 0.3982 1
O O9 8 0.2384 0.0956 0.8963 1
O O10 4 0.0000 0.2354 0.0000 1
O O11 4 0.0000 0.2659 0.5000 1
] | 0.155 | 0.081 | 0.0896 | 0.079 |
MP | CaGe7N10 | data_[Ca2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1874]
_cell_length_b [7.2250]
_cell_length_c [10.2566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaGe7N10]
_chemical_formula_sum '[Ca2 Ge14 N20]'
_cell_volume [514.5968]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.9035 0.0191 0.1358 1
Ge Ge1 2 0.1139 0.3934 0.0748 1
Ge Ge2 2 0.2989 0.3761 0.3840 1
Ge Ge3 2 0.3494 0.0245 0.0209 1
Ge Ge4 2 0.4871 0.3698 0.6889 1
Ge Ge5 2 0.5466 0.0271 0.3269 1
Ge Ge6 2 0.6642 0.3652 0.9930 1
Ge Ge7 2 0.8507 0.3747 0.3127 1
N N8 2 0.0802 0.4195 0.4427 1
N N9 2 0.1417 0.1514 0.0351 1
N N10 2 0.2872 0.4965 0.2249 1
N N11 2 0.3202 0.1250 0.3655 1
N N12 2 0.4583 0.1185 0.6742 1
N N13 2 0.4986 0.4597 0.5234 1
N N14 2 0.5774 0.1246 0.9823 1
N N15 2 0.7075 0.4146 0.8253 1
N N16 2 0.7705 0.1384 0.3255 1
N N17 2 0.8865 0.3708 0.1332 1
] | 2.625 | 0.061 | 0.5169 | 0.0635 |
MP | LiNiPO4 | data_[Li8Ni8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.6059]
_cell_length_b [11.1182]
_cell_length_c [9.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li8 Ni8 P8 O32]'
_cell_volume [580.8173]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.8123 1
Ni Ni1 8 0.0000 0.0000 0.4370 1
P P2 8 0.0000 0.0000 0.1212 1
O O3 16 0.0761 0.3210 0.2742 1
O O4 16 0.1078 0.1687 0.4781 1
] | 3.4 | 0.072 | 0.5782 | 0.0722 |
MP | LuCuPbSe3 | data_[Lu4Cu4Pb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0346]
_cell_length_b [13.5950]
_cell_length_c [10.4557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LuCuPbSe3]
_chemical_formula_sum '[Lu4 Cu4 Pb4 Se12]'
_cell_volume [573.5013]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.4679 0.7500 1
Pb Pb2 4 0.0000 0.2433 0.2500 1
Se Se3 8 0.0000 0.3612 0.5604 1
Se Se4 4 0.0000 0.0784 0.7500 1
] | 1.074 | 0.001 | 0.328 | 0.0024 |
MP | Mg6SiSn2 | data_[Mg12Si2Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7228]
_cell_length_b [6.6688]
_cell_length_c [14.1138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg6SiSn2]
_chemical_formula_sum '[Mg12 Si2 Sn4]'
_cell_volume [444.5235]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2425 0.1606 1
Mg Mg1 4 0.0000 0.2641 0.5000 1
Si Si2 2 0.0000 0.0000 0.0000 1
Sn Sn3 4 0.0000 0.0000 0.3340 1
] | 0.013 | 0.012 | 0.013 | 0.0176 |
MP | Li47(NiO4)8 | data_[Li47Ni8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1604]
_cell_length_b [9.4023]
_cell_length_c [9.4232]
_cell_angle_alpha [89.7937]
_cell_angle_beta [89.9294]
_cell_angle_gamma [89.9890]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li47(NiO4)8]
_chemical_formula_sum '[Li47 Ni8 O32]'
_cell_volume [811.6054]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1152 0.6134 0.8941 1
Li Li1 1 0.1163 0.1153 0.6041 1
Li Li2 1 0.1167 0.3783 0.1422 1
Li Li3 1 0.1170 0.1483 0.3646 1
Li Li4 1 0.1200 0.6482 0.1329 1
Li Li5 1 0.1215 0.8603 0.8873 1
Li Li6 1 0.1215 0.3649 0.6124 1
Li Li7 1 0.1338 0.8820 0.3513 1
Li Li8 1 0.1339 0.1062 0.1256 1
Li Li9 1 0.1376 0.6123 0.3780 1
Li Li10 1 0.1605 0.8753 0.6177 1
Li Li11 1 0.1612 0.3717 0.8816 1
Li Li12 1 0.3333 0.3747 0.3807 1
Li Li13 1 0.3408 0.8742 0.1168 1
Li Li14 1 0.3652 0.6081 0.8710 1
Li Li15 1 0.3663 0.1083 0.6278 1
Li Li16 1 0.3668 0.8804 0.8512 1
Li Li17 1 0.3671 0.3810 0.6474 1
Li Li18 1 0.3788 0.3618 0.1149 1
Li Li19 1 0.3800 0.8615 0.3856 1
Li Li20 1 0.3830 0.6477 0.6304 1
Li Li21 1 0.3839 0.1145 0.1070 1
Li Li22 1 0.3845 0.1471 0.8687 1
Li Li23 1 0.3860 0.6139 0.3925 1
Li Li24 1 0.6036 0.3513 0.3698 1
Li Li25 1 0.6159 0.3835 0.6089 1
Li Li26 1 0.6160 0.8871 0.8923 1
Li Li27 1 0.6175 0.8488 0.1295 1
Li Li28 1 0.6179 0.6409 0.8836 1
Li Li29 1 0.6200 0.1381 0.6138 1
Li Li30 1 0.6323 0.1147 0.1480 1
Li Li31 1 0.6336 0.6202 0.3483 1
Li Li32 1 0.6345 0.8910 0.3706 1
Li Li33 1 0.6498 0.3911 0.1254 1
Li Li34 1 0.6587 0.6265 0.6184 1
Li Li35 1 0.6612 0.1264 0.8828 1
Li Li36 1 0.8408 0.1197 0.3853 1
Li Li37 1 0.8457 0.6078 0.1157 1
Li Li38 1 0.8639 0.6218 0.8516 1
Li Li39 1 0.8647 0.1202 0.6523 1
Li Li40 1 0.8669 0.8928 0.8712 1
Li Li41 1 0.8681 0.3912 0.6360 1
Li Li42 1 0.8813 0.1540 0.1142 1
Li Li43 1 0.8817 0.6417 0.3904 1
Li Li44 1 0.8839 0.8539 0.6301 1
Li Li45 1 0.8846 0.3611 0.8968 1
Li Li46 1 0.8849 0.8845 0.3915 1
Ni Ni47 1 0.0988 0.6238 0.6333 1
Ni Ni48 1 0.1012 0.1209 0.8673 1
Ni Ni49 1 0.4013 0.1226 0.3687 1
Ni Ni50 1 0.4024 0.6218 0.1301 1
Ni Ni51 1 0.5981 0.3783 0.8691 1
Ni Ni52 1 0.5984 0.8776 0.6296 1
Ni Ni53 1 0.8873 0.3765 0.3601 1
Ni Ni54 1 0.8995 0.8774 0.1306 1
O O55 1 0.0108 0.9845 0.7352 1
O O56 1 0.0110 0.4842 0.7629 1
O O57 1 0.0202 0.7592 0.4910 1
O O58 1 0.0279 0.2507 0.0069 1
O O59 1 0.2359 0.2336 0.7356 1
O O60 1 0.2361 0.7351 0.7600 1
O O61 1 0.2493 0.5111 0.5203 1
O O62 1 0.2495 0.5100 0.0198 1
O O63 1 0.2509 0.0072 0.9804 1
O O64 1 0.2512 0.0097 0.4808 1
O O65 1 0.2643 0.2328 0.2400 1
O O66 1 0.2648 0.7341 0.2603 1
O O67 1 0.4794 0.2576 0.5105 1
O O68 1 0.4795 0.7588 0.9887 1
O O69 1 0.4893 0.4844 0.2612 1
O O70 1 0.4901 0.9825 0.2390 1
O O71 1 0.5104 0.5169 0.7360 1
O O72 1 0.5110 0.0164 0.7601 1
O O73 1 0.5213 0.7417 0.4890 1
O O74 1 0.5216 0.2409 0.0110 1
O O75 1 0.7360 0.7676 0.7580 1
O O76 1 0.7360 0.2654 0.7410 1
O O77 1 0.7391 0.4993 0.9752 1
O O78 1 0.7492 0.9905 0.5183 1
O O79 1 0.7518 0.9922 0.0187 1
O O80 1 0.7550 0.4869 0.4771 1
O O81 1 0.7583 0.2618 0.2561 1
O O82 1 0.7662 0.7624 0.2598 1
O O83 1 0.9774 0.2537 0.4974 1
O O84 1 0.9816 0.7398 0.9922 1
O O85 1 0.9881 0.0165 0.2613 1
O O86 1 0.9926 0.5117 0.2592 1
] | 1.067 | 0.037 | 0.3268 | 0.0429 |
MP | Zr5Si6H36C12(Br10O3)2 | data_[Zr10Si12H72C24Br40O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2567]
_cell_length_b [23.7508]
_cell_length_c [14.1864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr5Si6H36C12(Br10O3)2]
_chemical_formula_sum '[Zr10 Si12 H72 C24 Br40 O12]'
_cell_volume [3430.2530]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0912 0.1333 0.9504 1
Zr Zr1 4 0.1611 0.6897 0.4001 1
Zr Zr2 2 0.5000 0.0000 0.5000 1
Si Si3 4 0.3363 0.1109 0.5658 1
Si Si4 4 0.3519 0.0816 0.3434 1
Si Si5 4 0.4863 0.0257 0.7278 1
H H6 4 0.1113 0.0704 0.5531 1
H H7 4 0.1121 0.1399 0.5052 1
H H8 4 0.1181 0.1059 0.3187 1
H H9 4 0.1283 0.1304 0.6294 1
H H10 4 0.1401 0.0314 0.3285 1
H H11 4 0.1636 0.0675 0.2214 1
H H12 4 0.3025 0.5386 0.2494 1
H H13 4 0.3134 0.0181 0.8328 1
H H14 4 0.3278 0.5480 0.6502 1
H H15 4 0.3319 0.5949 0.7487 1
H H16 4 0.3740 0.2118 0.5409 1
H H17 4 0.3809 0.1814 0.3109 1
H H18 4 0.4004 0.1939 0.6626 1
H H19 4 0.4258 0.5386 0.3495 1
H H20 4 0.4304 0.1391 0.2188 1
H H21 4 0.4445 0.6030 0.6632 1
H H22 4 0.4636 0.6465 0.1721 1
H H23 4 0.4763 0.6781 0.9118 1
C C24 4 0.1557 0.1125 0.5632 1
C C25 4 0.1776 0.0702 0.2996 1
C C26 4 0.3707 0.5118 0.2953 1
C C27 4 0.3932 0.5721 0.7030 1
C C28 4 0.4172 0.1796 0.5914 1
C C29 4 0.4336 0.1427 0.2963 1
Br Br30 4 0.0176 0.0714 0.8076 1
Br Br31 4 0.0883 0.5809 0.4475 1
Br Br32 4 0.1146 0.1998 0.1139 1
Br Br33 4 0.1223 0.7036 0.5894 1
Br Br34 4 0.1557 0.6576 0.2284 1
Br Br35 4 0.1742 0.7051 0.8732 1
Br Br36 4 0.2363 0.1998 0.8670 1
Br Br37 4 0.2762 0.0700 0.0284 1
Br Br38 4 0.2891 0.5584 0.9945 1
Br Br39 4 0.4024 0.6714 0.4534 1
O O40 4 0.3775 0.0813 0.4638 1
O O41 4 0.4121 0.0582 0.6301 1
O O42 4 0.4409 0.0215 0.3405 1
] | 2.194 | 0.0 | 0.4758 | 0.0 |
MP | Li2Mn2CoO8 | data_[Li4Mn4Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9827]
_cell_length_b [5.7713]
_cell_length_c [5.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Mn2CoO8]
_chemical_formula_sum '[Li4 Mn4 Co2 O16]'
_cell_volume [278.7508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1264 0.0000 0.8733 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
Co Co2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0197 0.2711 0.3018 1
O O4 4 0.2378 0.5000 0.7132 1
O O5 4 0.2450 0.0000 0.7018 1
] | 0.003 | 0.126 | 0.004 | 0.1107 |
MP | TbHO2 | data_[Tb2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.6857]
_cell_length_b [4.5092]
_cell_length_c [5.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TbHO2]
_chemical_formula_sum '[Tb2 H2 O4]'
_cell_volume [92.2982]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.8095 1
H H1 2 0.0000 0.5000 0.6074 1
O O2 2 0.0000 0.5000 0.4295 1
O O3 2 0.0000 0.5000 0.9232 1
] | 4.766 | 0.083 | 0.6612 | 0.0805 |
MP | Fe3OF5 | data_[Fe12O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3224]
_cell_length_b [6.8597]
_cell_length_c [7.4616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe12 O4 F20]'
_cell_volume [448.8615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0007 0.0000 0.4954 1
Fe Fe1 2 0.0046 0.0000 0.9976 1
Fe Fe2 2 0.1588 0.5000 0.6502 1
Fe Fe3 2 0.1649 0.5000 0.1760 1
Fe Fe4 2 0.3257 0.0000 0.8547 1
Fe Fe5 2 0.3440 0.0000 0.3176 1
O O6 2 0.0790 0.5000 0.3892 1
O O7 2 0.2302 0.0000 0.0286 1
F F8 4 0.1746 0.1980 0.6763 1
F F9 4 0.3373 0.3008 0.3346 1
F F10 4 0.4905 0.1961 0.9868 1
F F11 2 0.1038 0.0000 0.3012 1
F F12 2 0.2551 0.5000 0.9482 1
F F13 2 0.3872 0.5000 0.6913 1
F F14 2 0.4413 0.0000 0.6545 1
] | 1.314 | 0.083 | 0.3668 | 0.0805 |
MP | Li8MnO6 | data_[Li24Mn3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4000]
_cell_length_b [5.4000]
_cell_length_c [14.8859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8MnO6]
_chemical_formula_sum '[Li24 Mn3 O18]'
_cell_volume [375.9235]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0194 0.6465 0.8831 1
Li Li1 6 0.0000 0.0000 0.3420 1
Mn Mn2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0126 0.7057 0.0773 1
] | 1.788 | 0.03 | 0.4307 | 0.0364 |
MP | Li2Sn5(PO4)4 | data_[Li2Sn5P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1791]
_cell_length_b [9.6562]
_cell_length_c [9.7239]
_cell_angle_alpha [115.5731]
_cell_angle_beta [101.9694]
_cell_angle_gamma [99.8787]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Sn5(PO4)4]
_chemical_formula_sum '[Li2 Sn5 P4 O16]'
_cell_volume [409.9040]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3669 0.8243 0.7457 1
Sn Sn1 2 0.0247 0.8054 0.3325 1
Sn Sn2 2 0.2286 0.4528 0.2313 1
Sn Sn3 1 0.0000 0.0000 0.0000 1
P P4 2 0.2163 0.2498 0.4375 1
P P5 2 0.4460 0.7752 0.0504 1
O O6 2 0.0356 0.2496 0.2825 1
O O7 2 0.0603 0.0891 0.4305 1
O O8 2 0.1587 0.6486 0.9683 1
O O9 2 0.2011 0.3832 0.5953 1
O O10 2 0.3923 0.2499 0.8138 1
O O11 2 0.3934 0.2459 0.0772 1
O O12 2 0.4168 0.9474 0.1162 1
O O13 2 0.4905 0.7399 0.5688 1
] | 2.511 | 0.067 | 0.5066 | 0.0682 |
MP | Li4VCr3O8 | data_[Li8V2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1476]
_cell_length_b [5.9520]
_cell_length_c [10.2891]
_cell_angle_alpha [89.7650]
_cell_angle_beta [80.3040]
_cell_angle_gamma [73.0007]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4VCr3O8]
_chemical_formula_sum '[Li8 V2 Cr6 O16]'
_cell_volume [296.8207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4980 0.2515 0.7506 1
Li Li1 2 0.5000 0.7497 0.7511 1
Li Li2 1 0.5000 0.0000 0.0000 1
Li Li3 1 0.5000 0.0000 0.5000 1
Li Li4 1 0.5000 0.5000 0.0000 1
Li Li5 1 0.5000 0.5000 0.5000 1
V V6 2 0.0003 0.1225 0.3764 1
Cr Cr7 2 0.0002 0.1259 0.8749 1
Cr Cr8 2 0.0003 0.3739 0.1249 1
Cr Cr9 2 0.0004 0.6221 0.3744 1
O O10 2 0.2247 0.3188 0.9396 1
O O11 2 0.2249 0.5702 0.6896 1
O O12 2 0.2249 0.8184 0.9394 1
O O13 2 0.2253 0.5667 0.1890 1
O O14 2 0.2254 0.0668 0.1895 1
O O15 2 0.2273 0.0725 0.6899 1
O O16 2 0.2277 0.3190 0.4412 1
O O17 2 0.2317 0.8129 0.4378 1
] | 1.626 | 0.01 | 0.4105 | 0.0152 |
MP | Ca2MgCd | data_[Ca4Mg2Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.9498]
_cell_length_b [13.5876]
_cell_length_c [18.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2MgCd]
_chemical_formula_sum '[Ca4 Mg2 Cd2]'
_cell_volume [3221.8177]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2505 0.0000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Cd Cd2 2 0.0000 0.5000 0.0000 1
] | 0.091 | 1.498 | 0.0599 | 0.5674 |
MP | KH(IO3)2 | data_[K4H4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6914]
_cell_length_b [7.5386]
_cell_length_c [8.7193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH(IO3)2]
_chemical_formula_sum '[K4 H4 I8 O24]'
_cell_volume [651.3833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2017 0.2475 0.8400 1
H H1 2 0.0000 0.0000 0.5000 1
H H2 2 0.5000 0.0000 0.5000 1
I I3 4 0.1261 0.6971 0.5728 1
I I4 4 0.4939 0.5653 0.2955 1
O O5 4 0.0282 0.1574 0.5119 1
O O6 4 0.0582 0.5474 0.6853 1
O O7 4 0.2299 0.6532 0.2343 1
O O8 4 0.3238 0.0431 0.1498 1
O O9 4 0.4304 0.0285 0.5801 1
O O10 4 0.4601 0.1418 0.8858 1
] | 3.564 | 0.004 | 0.5896 | 0.0073 |
MP | LiFe(SiO3)2 | data_[Li4Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3743]
_cell_length_b [8.8018]
_cell_length_c [5.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe(SiO3)2]
_chemical_formula_sum '[Li4 Fe4 Si8 O24]'
_cell_volume [430.6741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2477 0.5026 0.5093 1
Fe Fe1 4 0.2503 0.1473 0.5125 1
Si Si2 4 0.0478 0.6614 0.7709 1
Si Si3 4 0.4526 0.6609 0.2091 1
O O4 4 0.1072 0.7335 0.5263 1
O O5 4 0.1179 0.0068 0.3022 1
O O6 4 0.1327 0.1662 0.7944 1
O O7 4 0.3665 0.1641 0.2277 1
O O8 4 0.3776 0.0031 0.7292 1
O O9 4 0.3968 0.7291 0.9187 1
] | 2.752 | 0.01 | 0.5279 | 0.0152 |
MP | Cd2BiAsO6 | data_[Cd8Bi4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.8377]
_cell_length_b [12.1932]
_cell_length_c [5.5282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cd2BiAsO6]
_chemical_formula_sum '[Cd8 Bi4 As4 O24]'
_cell_volume [595.7244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.1974 0.3957 0.1136 1
Bi Bi1 4 0.0000 0.0935 0.1080 1
As As2 4 0.0000 0.3166 0.6538 1
O O3 8 0.1542 0.0025 0.3677 1
O O4 8 0.1604 0.2532 0.7640 1
O O5 4 0.0000 0.3197 0.3387 1
O O6 4 0.0000 0.4433 0.7975 1
] | 2.058 | 0.0 | 0.4615 | 0.0 |
MP | Al4V13Si2(SbO14)2 | data_[Al4V13Si2Sb2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6294]
_cell_length_b [8.9184]
_cell_length_c [12.1009]
_cell_angle_alpha [87.2140]
_cell_angle_beta [77.0496]
_cell_angle_gamma [80.0300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al4V13Si2(SbO14)2]
_chemical_formula_sum '[Al4 V13 Si2 Sb2 O28]'
_cell_volume [583.1017]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0624 0.6720 0.4346 1
Al Al1 2 0.4994 0.6714 0.5624 1
V V2 2 0.0775 0.3566 0.2933 1
V V3 2 0.2073 0.6467 0.1408 1
V V4 2 0.2856 0.0014 0.4261 1
V V5 2 0.3477 0.6482 0.8636 1
V V6 2 0.3707 0.3628 0.7118 1
V V7 2 0.4278 0.9981 0.1481 1
V V8 1 0.0000 0.0000 0.0000 1
Si Si9 2 0.2351 0.3144 0.0025 1
Sb Sb10 2 0.1432 0.9972 0.7221 1
O O11 2 0.0067 0.8787 0.4368 1
O O12 2 0.0135 0.6091 0.3046 1
O O13 2 0.0558 0.6541 1.0000 1
O O14 2 0.1407 0.8865 0.1447 1
O O15 2 0.1733 0.3713 0.4507 1
O O16 2 0.2071 0.1209 0.2892 1
O O17 2 0.2712 0.3902 0.1199 1
O O18 2 0.2895 0.8875 0.8640 1
O O19 2 0.3229 0.1269 0.0029 1
O O20 2 0.3251 0.6112 0.6951 1
O O21 2 0.3776 0.6267 0.4474 1
O O22 2 0.3937 0.3912 0.8872 1
O O23 2 0.4452 0.8779 0.5536 1
O O24 2 0.4581 0.1214 0.7202 1
] | 0.566 | 0.2 | 0.2223 | 0.156 |
MP | CaH12CO9 | data_[Ca4H48C4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8456]
_cell_length_b [8.3305]
_cell_length_c [10.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaH12CO9]
_chemical_formula_sum '[Ca4 H48 C4 O36]'
_cell_volume [765.2383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1415 0.2500 1
H H1 8 0.0693 0.1891 0.9991 1
H H2 8 0.1251 0.4876 0.3329 1
H H3 8 0.1316 0.4050 0.6498 1
H H4 8 0.1531 0.3331 0.0932 1
H H5 8 0.1910 0.4135 0.5265 1
H H6 8 0.2196 0.1193 0.6433 1
C C7 4 0.0000 0.2030 0.7500 1
O O8 8 0.0297 0.1229 0.6586 1
O O9 8 0.1174 0.2201 0.0913 1
O O10 8 0.1715 0.3811 0.3653 1
O O11 8 0.2134 0.4525 0.6168 1
O O12 4 0.0000 0.3589 0.7500 1
] | 4.896 | 0.027 | 0.6679 | 0.0335 |
MP | CdBr2 | data_[Cd2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.0738]
_cell_length_b [4.0738]
_cell_length_c [14.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CdBr2]
_chemical_formula_sum '[Cd2 Br4]'
_cell_volume [204.8833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3333 0.6667 0.3750 1
Br Br1 2 0.0000 0.0000 0.2650 1
Br Br2 2 0.3333 0.6667 0.9850 1
] | 2.938 | 0.0 | 0.5433 | 0.0 |
MP | KAsO4 | data_[K4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.4200]
_cell_length_b [7.4200]
_cell_length_c [7.3647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KAsO4]
_chemical_formula_sum '[K4 As4 O16]'
_cell_volume [405.4682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1022 0.6551 0.3943 1
] | 0.59 | 0.277 | 0.2283 | 0.1973 |
MP | GeSe | data_[Ge4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1422]
_cell_length_b [3.8780]
_cell_length_c [4.5499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeSe]
_chemical_formula_sum '[Ge4 Se4]'
_cell_volume [196.5954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.1250 0.2500 0.1173 1
Se Se1 4 0.1478 0.7500 0.4957 1
] | 0.899 | 0.0 | 0.2959 | 0.0 |
MP | Tb3GaFeS7 | data_[Tb6Ga2Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.6697]
_cell_length_b [9.6697]
_cell_length_c [6.1399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Tb3GaFeS7]
_chemical_formula_sum '[Tb6 Ga2 Fe2 S14]'
_cell_volume [497.1885]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 6 0.1532 0.7752 0.3208 1
Ga Ga1 2 0.3333 0.6667 0.8941 1
Fe Fe2 2 0.0000 0.0000 0.0022 1
S S3 6 0.0888 0.5190 0.0528 1
S S4 6 0.1009 0.8630 0.7365 1
S S5 2 0.3333 0.6667 0.5251 1
] | 0.072 | 0.052 | 0.05 | 0.056 |
MP | Rb3Tm(SO4)3 | data_[Rb12Tm4S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.8631]
_cell_length_b [15.3749]
_cell_length_c [9.4333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb3Tm(SO4)3]
_chemical_formula_sum '[Rb12 Tm4 S12 O48]'
_cell_volume [1293.3842]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1677 0.4818 0.1210 1
Rb Rb1 4 0.2715 0.0660 0.0226 1
Rb Rb2 4 0.3015 0.2538 0.3546 1
Tm Tm3 4 0.4975 0.3396 0.0040 1
S S4 4 0.1701 0.3075 0.8558 1
S S5 4 0.4015 0.1452 0.7370 1
S S6 4 0.4848 0.4427 0.6438 1
O O7 4 0.0300 0.0365 0.6463 1
O O8 4 0.0480 0.3593 0.8371 1
O O9 4 0.0902 0.1164 0.1408 1
O O10 4 0.1121 0.2205 0.7733 1
O O11 4 0.2404 0.1666 0.5992 1
O O12 4 0.2422 0.3535 0.7799 1
O O13 4 0.2981 0.2945 0.0425 1
O O14 4 0.3291 0.4300 0.4931 1
O O15 4 0.4093 0.0630 0.8224 1
O O16 4 0.4670 0.2178 0.8679 1
O O17 4 0.4835 0.1406 0.6550 1
O O18 4 0.4951 0.4306 0.8089 1
] | 5.352 | 0.0 | 0.6902 | 0.0 |
MP | Si5(H2Cl)4 | data_[Si10H16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.3337]
_cell_length_b [9.3337]
_cell_length_c [7.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Si5(H2Cl)4]
_chemical_formula_sum '[Si10 H16 Cl8]'
_cell_volume [626.2804]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0691 0.1912 0.6988 1
Si Si1 2 0.0000 0.0000 0.5000 1
H H2 8 0.0122 0.1732 0.8914 1
H H3 8 0.0300 0.3353 0.6243 1
Cl Cl4 8 0.1904 0.7076 0.2698 1
] | 3.718 | 0.117 | 0.5999 | 0.1046 |
MP | FeH20S2(NO7)2 | data_[Fe2H40S4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3803]
_cell_length_b [12.5712]
_cell_length_c [9.3470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH20S2(NO7)2]
_chemical_formula_sum '[Fe2 H40 S4 N4 O28]'
_cell_volume [718.3818]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0069 0.1902 0.1464 1
H H2 4 0.0610 0.1008 0.2712 1
H H3 4 0.1060 0.6218 0.7540 1
H H4 4 0.2006 0.6730 0.0646 1
H H5 4 0.3259 0.1466 0.0234 1
H H6 4 0.3304 0.0643 0.8946 1
H H7 4 0.3326 0.5888 0.7244 1
H H8 4 0.3639 0.5765 0.1645 1
H H9 4 0.4038 0.7054 0.2228 1
H H10 4 0.4629 0.6677 0.0658 1
S S11 4 0.2590 0.1351 0.5916 1
N N12 4 0.3575 0.6559 0.1305 1
O O13 4 0.0257 0.6155 0.3336 1
O O14 4 0.0496 0.1745 0.6155 1
O O15 4 0.1787 0.6092 0.6755 1
O O16 4 0.2168 0.0764 0.4494 1
O O17 4 0.2952 0.0716 0.9909 1
O O18 4 0.3742 0.0626 0.7179 1
O O19 4 0.4084 0.2277 0.5916 1
] | 4.006 | 0.002 | 0.6181 | 0.0042 |
MP | Li3GaF6 | data_[Li12Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7027]
_cell_length_b [7.7027]
_cell_length_c [7.7027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3GaF6]
_chemical_formula_sum '[Li12 Ga4 F24]'
_cell_volume [457.0099]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2461 1
] | 5.771 | 0.193 | 0.7092 | 0.152 |
MP | Tm2Ti2O7 | data_[Tm8Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4760]
_cell_length_b [5.2829]
_cell_length_c [13.1474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Tm2Ti2O7]
_chemical_formula_sum '[Tm8 Ti8 O28]'
_cell_volume [513.8158]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.1412 0.8585 0.5609 1
Tm Tm1 2 0.2349 0.2758 0.9264 1
Tm Tm2 2 0.2864 0.7461 0.1361 1
Tm Tm3 2 0.3555 0.2785 0.3858 1
Ti Ti4 2 0.0300 0.2697 0.1218 1
Ti Ti5 2 0.0696 0.7824 0.3210 1
Ti Ti6 2 0.4096 0.2935 0.6712 1
Ti Ti7 2 0.4693 0.7685 0.8741 1
O O8 2 0.0065 0.9294 0.1778 1
O O9 2 0.0652 0.5454 0.0257 1
O O10 2 0.0718 0.0647 0.4087 1
O O11 2 0.1327 0.4519 0.2338 1
O O12 2 0.1428 0.5649 0.4320 1
O O13 2 0.1720 0.1638 0.6828 1
O O14 2 0.2207 0.8608 0.8810 1
O O15 2 0.2717 0.1448 0.0884 1
O O16 2 0.3265 0.8868 0.3046 1
O O17 2 0.3633 0.6008 0.6179 1
O O18 2 0.4135 0.0880 0.5509 1
O O19 2 0.4205 0.4280 0.8235 1
O O20 2 0.4490 0.5424 0.0272 1
O O21 2 0.4820 0.4537 0.2366 1
] | 3.068 | 0.0 | 0.5536 | 0.0 |
MP | Ca4Si3(BO4)5 | data_[Ca4Si3B5O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9551]
_cell_length_b [7.6400]
_cell_length_c [9.4681]
_cell_angle_alpha [90.0299]
_cell_angle_beta [91.9102]
_cell_angle_gamma [90.1359]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Si3(BO4)5]
_chemical_formula_sum '[Ca4 Si3 B5 O20]'
_cell_volume [358.2368]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0027 0.8849 0.6735 1
Ca Ca1 1 0.0039 0.6105 0.1740 1
Ca Ca2 1 0.9953 0.1188 0.3326 1
Ca Ca3 1 0.9975 0.3787 0.8242 1
Si Si4 1 0.4713 0.2565 0.0858 1
Si Si5 1 0.5249 0.7434 0.9107 1
Si Si6 1 0.5303 0.7559 0.4140 1
B B7 1 0.4330 0.9066 0.1696 1
B B8 1 0.4423 0.5906 0.6679 1
B B9 1 0.4944 0.2521 0.5872 1
B B10 1 0.5481 0.0999 0.8206 1
B B11 1 0.5596 0.3990 0.3376 1
O O12 1 0.2430 0.4017 0.0472 1
O O13 1 0.2552 0.1002 0.8000 1
O O14 1 0.2672 0.3945 0.3095 1
O O15 1 0.2698 0.1280 0.5587 1
O O16 1 0.3009 0.6579 0.7950 1
O O17 1 0.3013 0.8325 0.2977 1
O O18 1 0.3218 0.0819 0.1491 1
O O19 1 0.3486 0.7042 0.5508 1
O O20 1 0.3523 0.7923 0.0499 1
O O21 1 0.3584 0.4067 0.6494 1
O O22 1 0.6381 0.2880 0.4581 1
O O23 1 0.6422 0.2064 0.9450 1
O O24 1 0.6577 0.9199 0.8394 1
O O25 1 0.6717 0.5782 0.3528 1
O O26 1 0.6813 0.1756 0.6952 1
O O27 1 0.6965 0.3266 0.2080 1
O O28 1 0.7282 0.9012 0.1965 1
O O29 1 0.7354 0.6023 0.6953 1
O O30 1 0.7614 0.8984 0.4545 1
O O31 1 0.7658 0.6066 0.9503 1
] | 0.137 | 0.103 | 0.0817 | 0.095 |
MP | Zn2Ag2(MoO4)3 | data_[Zn4Ag4Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1098]
_cell_length_b [8.8851]
_cell_length_c [10.4652]
_cell_angle_alpha [106.9199]
_cell_angle_beta [105.2254]
_cell_angle_gamma [103.9142]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn2Ag2(MoO4)3]
_chemical_formula_sum '[Zn4 Ag4 Mo6 O24]'
_cell_volume [573.1958]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.1268 0.5407 0.8945 1
Zn Zn1 1 0.4636 0.2995 0.4803 1
Zn Zn2 1 0.5372 0.7016 0.5212 1
Zn Zn3 1 0.8725 0.4593 0.1042 1
Ag Ag4 1 0.1823 0.1700 0.6711 1
Ag Ag5 1 0.4972 0.9999 0.9989 1
Ag Ag6 1 0.8180 0.8295 0.3302 1
Ag Ag7 1 0.9928 0.0256 0.0569 1
Mo Mo8 1 0.0930 0.7523 0.6345 1
Mo Mo9 1 0.2868 0.8356 0.2385 1
Mo Mo10 1 0.3808 0.4085 0.1662 1
Mo Mo11 1 0.6197 0.5922 0.8342 1
Mo Mo12 1 0.7134 0.1640 0.7616 1
Mo Mo13 1 0.9076 0.2488 0.3663 1
O O14 1 0.0328 0.7234 0.2289 1
O O15 1 0.0597 0.6354 0.7452 1
O O16 1 0.1579 0.2680 0.4850 1
O O17 1 0.1752 0.4779 0.0818 1
O O18 1 0.2300 0.9667 0.7537 1
O O19 1 0.2500 0.6882 0.5358 1
O O20 1 0.2830 0.7940 0.0570 1
O O21 1 0.3026 0.1870 0.0750 1
O O22 1 0.3338 0.0537 0.3233 1
O O23 1 0.3834 0.4963 0.8537 1
O O24 1 0.4232 0.4440 0.3528 1
O O25 1 0.4772 0.7718 0.3429 1
O O26 1 0.5232 0.2280 0.6568 1
O O27 1 0.5765 0.5558 0.6471 1
O O28 1 0.6171 0.5033 0.1461 1
O O29 1 0.6645 0.9468 0.6754 1
O O30 1 0.6946 0.8125 0.9273 1
O O31 1 0.7186 0.2059 0.9442 1
O O32 1 0.7497 0.3115 0.4643 1
O O33 1 0.7733 0.0330 0.2446 1
O O34 1 0.8247 0.5223 0.9185 1
O O35 1 0.8415 0.7322 0.5149 1
O O36 1 0.9409 0.3641 0.2546 1
O O37 1 0.9665 0.2764 0.7705 1
] | 2.216 | 0.001 | 0.478 | 0.0024 |
MP | Na3Ir(NO2)6 | data_[Na9Ir3N18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0879]
_cell_length_b [8.0879]
_cell_length_c [15.0323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3Ir(NO2)6]
_chemical_formula_sum '[Na9 Ir3 N18 O36]'
_cell_volume [851.5871]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.2659 1
Na Na1 3 -0.0000 -0.0000 0.5000 1
Ir Ir2 3 0.0000 0.0000 0.0000 1
N N3 18 0.0838 0.5419 0.7428 1
O O4 18 0.0745 0.5372 0.2963 1
O O5 18 0.0868 0.5434 0.8256 1
] | 2.599 | 0.058 | 0.5145 | 0.061 |
MP | PrTaTiO6 | data_[Pr4Ta4Ti4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0969]
_cell_length_b [5.4271]
_cell_length_c [7.5779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PrTaTiO6]
_chemical_formula_sum '[Pr4 Ta4 Ti4 O24]'
_cell_volume [456.3762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0433 0.5442 0.2488 1
Ta Ta1 4 0.1437 0.0380 0.5055 1
Ti Ti2 4 0.1432 0.0350 0.9933 1
O O3 4 0.0256 0.7713 0.9630 1
O O4 4 0.0270 0.7670 0.5374 1
O O5 4 0.1228 0.1538 0.7523 1
O O6 4 0.1443 0.9533 0.2488 1
O O7 4 0.2097 0.3689 0.0581 1
O O8 4 0.2120 0.3738 0.4427 1
] | 2.982 | 0.0 | 0.5468 | 0.0 |
MP | NaZrPCO7 | data_[Na2Zr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7938]
_cell_length_b [6.6837]
_cell_length_c [9.3533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaZrPCO7]
_chemical_formula_sum '[Na2 Zr2 P2 C2 O14]'
_cell_volume [361.8738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2297 0.4841 0.8129 1
Zr Zr1 2 0.2096 0.7350 0.3470 1
P P2 2 0.2707 0.2408 0.4501 1
C C3 2 0.2784 0.7698 0.0749 1
O O4 2 0.0694 0.7627 0.1320 1
O O5 2 0.1369 0.2584 0.5904 1
O O6 2 0.1930 0.0522 0.3675 1
O O7 2 0.2167 0.4255 0.3550 1
O O8 2 0.3136 0.7592 0.9465 1
O O9 2 0.4446 0.7820 0.1795 1
O O10 2 0.4667 0.7323 0.5105 1
] | 4.008 | 0.039 | 0.6182 | 0.0447 |
MP | Li8FeCo3O8 | data_[Li8Fe1Co3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3687]
_cell_length_b [5.5128]
_cell_length_c [6.9977]
_cell_angle_alpha [89.8324]
_cell_angle_beta [89.4344]
_cell_angle_gamma [89.1739]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8FeCo3O8]
_chemical_formula_sum '[Li8 Fe1 Co3 O8]'
_cell_volume [207.0725]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1548 0.2807 0.2582 1
Li Li1 1 0.1576 0.7827 0.2472 1
Li Li2 1 0.3049 0.5265 0.9067 1
Li Li3 1 0.3178 0.0457 0.5929 1
Li Li4 1 0.6433 0.7107 0.7494 1
Li Li5 1 0.6548 0.2166 0.7501 1
Li Li6 1 0.8175 0.9518 0.4068 1
Li Li7 1 0.8182 0.4677 0.0959 1
Fe Fe8 1 0.5527 0.0552 0.1054 1
Co Co9 1 0.0478 0.9477 0.8848 1
Co Co10 1 0.0503 0.4490 0.6120 1
Co Co11 1 0.5516 0.5550 0.3899 1
O O12 1 0.4268 0.9428 0.8566 1
O O13 1 0.4302 0.4389 0.6407 1
O O14 1 0.4551 0.9025 0.3666 1
O O15 1 0.4556 0.4110 0.1381 1
O O16 1 0.9341 0.5610 0.3606 1
O O17 1 0.9406 0.0590 0.1415 1
O O18 1 0.9482 0.5965 0.8621 1
O O19 1 0.9542 0.0977 0.6337 1
] | 2.003 | 0.1 | 0.4555 | 0.0929 |
MP | FeHO2 | data_[Fe16H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1623]
_cell_length_b [9.2246]
_cell_length_c [11.3447]
_cell_angle_alpha [84.0735]
_cell_angle_beta [89.9111]
_cell_angle_gamma [89.8369]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeHO2]
_chemical_formula_sum '[Fe16 H16 O32]'
_cell_volume [641.4351]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0096 0.8414 0.3288 1
Fe Fe1 1 0.0121 0.3129 0.1179 1
Fe Fe2 1 0.2535 0.3574 0.8363 1
Fe Fe3 1 0.2580 0.2165 0.3535 1
Fe Fe4 1 0.2587 0.7057 0.1254 1
Fe Fe5 1 0.2607 0.8278 0.6072 1
Fe Fe6 1 0.4908 0.8498 0.3353 1
Fe Fe7 1 0.4924 0.3116 0.1164 1
Fe Fe8 1 0.5042 0.1963 0.6268 1
Fe Fe9 1 0.5066 0.7075 0.8367 1
Fe Fe10 1 0.7503 0.6909 0.1218 1
Fe Fe11 1 0.7504 0.2128 0.3528 1
Fe Fe12 1 0.7509 0.8267 0.6093 1
Fe Fe13 1 0.7544 0.3219 0.8420 1
Fe Fe14 1 0.9988 0.1767 0.6259 1
Fe Fe15 1 0.9996 0.7033 0.8522 1
H H16 1 0.0048 0.0232 0.4615 1
H H17 1 0.0182 0.5409 0.2854 1
H H18 1 0.0273 0.6311 0.5661 1
H H19 1 0.2096 0.9469 0.7982 1
H H20 1 0.2549 0.5052 0.0018 1
H H21 1 0.2567 0.0574 0.1674 1
H H22 1 0.3379 0.1018 0.8405 1
H H23 1 0.4981 0.5514 0.2906 1
H H24 1 0.5047 0.0171 0.4889 1
H H25 1 0.5170 0.4911 0.6749 1
H H26 1 0.7367 0.0730 0.1644 1
H H27 1 0.7394 0.4484 0.2032 1
H H28 1 0.7400 0.5249 0.9574 1
H H29 1 0.7508 0.0275 0.7878 1
H H30 1 0.8609 0.9256 0.1123 1
H H31 1 0.9786 0.4625 0.6669 1
O O32 1 0.0018 0.7385 0.0177 1
O O33 1 0.0040 0.3426 0.2937 1
O O34 1 0.0044 0.6766 0.6392 1
O O35 1 0.0052 0.2941 0.9470 1
O O36 1 0.0058 0.0575 0.3718 1
O O37 1 0.0073 0.9722 0.5951 1
O O38 1 0.0079 0.6445 0.2494 1
O O39 1 0.2403 0.8434 0.7934 1
O O40 1 0.2496 0.5626 0.8641 1
O O41 1 0.2505 0.7903 0.4403 1
O O42 1 0.2510 0.2394 0.5262 1
O O43 1 0.2537 0.1702 0.1637 1
O O44 1 0.2544 0.4700 0.0906 1
O O45 1 0.2577 0.8883 0.2058 1
O O46 1 0.2730 0.1498 0.7682 1
O O47 1 0.5014 0.2910 0.9457 1
O O48 1 0.5030 0.6904 0.6598 1
O O49 1 0.5032 0.0607 0.3708 1
O O50 1 0.5038 0.9820 0.5854 1
O O51 1 0.5047 0.3475 0.2935 1
O O52 1 0.5070 0.7307 0.0135 1
O O53 1 0.5092 0.6528 0.2505 1
O O54 1 0.5116 0.3873 0.7116 1
O O55 1 0.7504 0.1802 0.1623 1
O O56 1 0.7511 0.1343 0.7577 1
O O57 1 0.7523 0.4646 0.1153 1
O O58 1 0.7532 0.5470 0.8711 1
O O59 1 0.7534 0.8028 0.4317 1
O O60 1 0.7547 0.2412 0.5228 1
O O61 1 0.7630 0.8359 0.7930 1
O O62 1 0.7809 0.8909 0.1846 1
O O63 1 0.9981 0.3676 0.7130 1
] | 1.586 | 0.106 | 0.4052 | 0.0971 |
MP | LuPO4 | data_[Lu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.8321]
_cell_length_b [6.8321]
_cell_length_c [5.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LuPO4]
_chemical_formula_sum '[Lu4 P4 O16]'
_cell_volume [278.2777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.0000 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1767 0.8361 1
] | 5.956 | 0.0 | 0.7172 | 0.0 |
MP | CsClO3 | data_[Cs3Cl3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.5241]
_cell_length_b [6.5241]
_cell_length_c [8.8774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsClO3]
_chemical_formula_sum '[Cs3 Cl3 O9]'
_cell_volume [327.2383]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.9749 1
Cl Cl1 3 0.0000 0.0000 0.4897 1
O O2 9 0.2096 0.4191 0.2198 1
] | 5.466 | 0.068 | 0.6955 | 0.069 |
MP | Lu3Sb5O12 | data_[Lu12Sb20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.7688]
_cell_length_b [10.7688]
_cell_length_c [10.7688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Lu3Sb5O12]
_chemical_formula_sum '[Lu12 Sb20 O48]'
_cell_volume [1248.8211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 12 0.0000 0.2500 0.5000 1
Sb Sb1 12 0.0000 0.0000 0.2851 1
Sb Sb2 8 0.2401 0.2401 0.2401 1
O O3 24 0.0994 0.3979 0.6021 1
O O4 24 0.1399 0.1399 0.6559 1
] | 3.138 | 0.0 | 0.5589 | 0.0 |
MP | SCl2O | data_[S4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4501]
_cell_length_b [6.1846]
_cell_length_c [8.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SCl2O]
_chemical_formula_sum '[S4 Cl8 O4]'
_cell_volume [477.7280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.1696 0.0625 0.7635 1
Cl Cl1 4 0.2486 0.7085 0.4047 1
Cl Cl2 4 0.3682 0.2013 0.7390 1
O O3 4 0.1001 0.2039 0.8669 1
] | 3.642 | 0.0 | 0.5948 | 0.0 |
MP | ZnSe2 | data_[Zn4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.3741]
_cell_length_b [6.3741]
_cell_length_c [6.3741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [ZnSe2]
_chemical_formula_sum '[Zn4 Se8]'
_cell_volume [258.9778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1085 0.6085 0.8915 1
] | 0.729 | 0.0 | 0.2607 | 0.0 |
MP | Li4V3Fe2Ni3O16 | data_[Li4V3Fe2Ni3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8722]
_cell_length_b [5.8726]
_cell_length_c [9.6234]
_cell_angle_alpha [90.4255]
_cell_angle_beta [92.2004]
_cell_angle_gamma [119.5767]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Fe2Ni3O16]
_chemical_formula_sum '[Li4 V3 Fe2 Ni3 O16]'
_cell_volume [288.2737]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0077 0.0073 0.4986 1
Li Li1 1 0.3260 0.6622 0.8906 1
Li Li2 1 0.6324 0.3118 0.4075 1
Li Li3 1 0.9805 0.9828 0.9865 1
V V4 1 0.1269 0.7805 0.2397 1
V V5 1 0.2045 0.3297 0.1937 1
V V6 1 0.3494 0.1826 0.7213 1
Fe Fe7 1 0.3457 0.6786 0.5095 1
Fe Fe8 1 0.7051 0.3472 0.9771 1
Ni Ni9 1 0.6589 0.8385 0.2113 1
Ni Ni10 1 0.8306 0.1677 0.7109 1
Ni Ni11 1 0.8393 0.6642 0.7092 1
O O12 1 0.0178 0.0262 0.8026 1
O O13 1 0.0275 0.0154 0.3069 1
O O14 1 0.1873 0.8551 0.6027 1
O O15 1 0.2029 0.3379 0.6009 1
O O16 1 0.2905 0.6470 0.1114 1
O O17 1 0.3431 0.1975 0.0915 1
O O18 1 0.4469 0.4992 0.3341 1
O O19 1 0.4483 0.9541 0.3288 1
O O20 1 0.4933 0.0346 0.8443 1
O O21 1 0.5115 0.4738 0.8401 1
O O22 1 0.6473 0.3066 0.6092 1
O O23 1 0.6886 0.8579 0.5925 1
O O24 1 0.8599 0.6807 0.1007 1
O O25 1 0.8647 0.1778 0.1038 1
O O26 1 0.9643 0.4645 0.8369 1
O O27 1 0.9992 0.5192 0.3455 1
] | 0.539 | 0.105 | 0.2154 | 0.0964 |
MP | NiH16C2S3N6O7 | data_[Ni2H32C4S6N12O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5379]
_cell_length_b [16.6298]
_cell_length_c [7.0399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiH16C2S3N6O7]
_chemical_formula_sum '[Ni2 H32 C4 S6 N12 O14]'
_cell_volume [752.0721]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0735 0.1533 0.0469 1
H H2 4 0.1119 0.1539 0.5155 1
H H3 4 0.1825 0.1191 0.8666 1
H H4 4 0.2826 0.5856 0.6663 1
H H5 4 0.3190 0.0191 0.6252 1
H H6 4 0.3454 0.1702 0.6203 1
H H7 4 0.4471 0.1556 0.1387 1
H H8 2 0.3391 0.7500 0.4236 1
H H9 2 0.3540 0.7500 0.2059 1
C C10 4 0.4333 0.0353 0.2132 1
S S11 4 0.2883 0.5519 0.1953 1
S S12 2 0.1878 0.7500 0.7818 1
N N13 4 0.1606 0.1062 0.0067 1
N N14 4 0.3560 0.1039 0.1306 1
N N15 4 0.3734 0.5342 0.6867 1
O O16 4 0.1237 0.6766 0.6629 1
O O17 4 0.2277 0.1326 0.6137 1
O O18 2 0.0878 0.7500 0.9569 1
O O19 2 0.4199 0.7500 0.8447 1
O O20 2 0.4395 0.7500 0.3361 1
] | 2.037 | 0.159 | 0.4592 | 0.1317 |
MP | B5SbO10 | data_[B20Sb4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2986]
_cell_length_b [15.0568]
_cell_length_c [7.2888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B5SbO10]
_chemical_formula_sum '[B20 Sb4 O40]'
_cell_volume [800.5832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.2013 0.5277 0.4111 1
B B1 4 0.2196 0.2219 0.5193 1
B B2 4 0.2450 0.0040 0.2255 1
B B3 4 0.3140 0.1202 0.0029 1
B B4 4 0.4676 0.7419 0.5022 1
Sb Sb5 4 0.1543 0.6250 0.0325 1
O O6 4 0.0916 0.1519 0.5368 1
O O7 4 0.1422 0.5936 0.2836 1
O O8 4 0.1697 0.5517 0.5928 1
O O9 4 0.1739 0.1928 0.9926 1
O O10 4 0.2402 0.5211 0.9135 1
O O11 4 0.2726 0.0507 0.8654 1
O O12 4 0.2801 0.7350 0.0142 1
O O13 4 0.3182 0.0833 0.1924 1
O O14 4 0.4028 0.1942 0.5349 1
O O15 4 0.4980 0.1558 0.9711 1
] | 2.259 | 0.098 | 0.4824 | 0.0914 |
MP | LuCrB4 | data_[Lu4Cr4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.8704]
_cell_length_b [11.3451]
_cell_length_c [3.3935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [LuCrB4]
_chemical_formula_sum '[Lu4 Cr4 B16]'
_cell_volume [226.0104]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.1258 0.1508 0.0000 1
Cr Cr1 4 0.1236 0.4201 0.0000 1
B B2 4 0.0239 0.6926 0.5000 1
B B3 4 0.1143 0.5472 0.5000 1
B B4 4 0.1350 0.9674 0.5000 1
B B5 4 0.2164 0.8152 0.5000 1
] | 0.21 | 0.0 | 0.1121 | 0.0 |
MP | Cr2Cu3(OF)12 | data_[Cr2Cu3O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5141]
_cell_length_b [7.6942]
_cell_length_c [7.7528]
_cell_angle_alpha [99.3623]
_cell_angle_beta [98.8286]
_cell_angle_gamma [96.4377]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr2Cu3(OF)12]
_chemical_formula_sum '[Cr2 Cu3 O12 F12]'
_cell_volume [432.6733]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.5000 1
Cr Cr1 1 0.5000 0.5000 0.0000 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.0000 0.5000 0.5000 1
Cu Cu4 1 0.5000 0.0000 0.5000 1
O O5 2 0.0928 0.4982 0.2821 1
O O6 2 0.1607 0.8366 0.9352 1
O O7 2 0.2103 0.4502 0.3982 1
O O8 2 0.2487 0.9957 0.9685 1
O O9 2 0.4540 0.7591 0.5245 1
O O10 2 0.4926 0.1413 0.3207 1
F F11 2 0.0863 0.9602 0.2817 1
F F12 2 0.0864 0.7926 0.5604 1
F F13 2 0.2243 0.1263 0.6004 1
F F14 2 0.2750 0.3929 0.0021 1
F F15 2 0.4238 0.5328 0.7756 1
F F16 2 0.4425 0.7147 0.0885 1
] | 0.982 | 0.195 | 0.3116 | 0.1532 |
MP | NaAlH22C10(NO6)2 | data_[Na1Al1H22C10N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2517]
_cell_length_b [8.5749]
_cell_length_c [9.3237]
_cell_angle_alpha [62.6763]
_cell_angle_beta [88.5176]
_cell_angle_gamma [63.6104]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaAlH22C10(NO6)2]
_chemical_formula_sum '[Na1 Al1 H22 C10 N2 O12]'
_cell_volume [511.7157]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.9739 0.0544 0.9736 1
Al Al1 1 0.5054 0.9798 0.4988 1
H H2 1 0.0814 0.6247 0.4337 1
H H3 1 0.1029 0.7187 0.8296 1
H H4 1 0.1099 0.7442 0.5360 1
H H5 1 0.1102 0.5097 0.6536 1
H H6 1 0.1552 0.0342 0.6328 1
H H7 1 0.1626 0.3794 0.9969 1
H H8 1 0.1908 0.4341 0.2515 1
H H9 1 0.2998 0.6445 0.9482 1
H H10 1 0.3022 0.5148 0.5630 1
H H11 1 0.3159 0.6282 0.7761 1
H H12 1 0.3304 0.8294 0.3453 1
H H13 1 0.4461 0.1246 0.9936 1
H H14 1 0.4651 0.5613 0.2057 1
H H15 1 0.5330 0.2935 0.9019 1
H H16 1 0.6089 0.7250 0.0460 1
H H17 1 0.6451 0.1284 0.6808 1
H H18 1 0.6733 0.5937 0.3517 1
H H19 1 0.7367 0.4729 0.0805 1
H H20 1 0.7902 0.0494 0.3043 1
H H21 1 0.8094 0.5544 0.6613 1
H H22 1 0.8467 0.3400 0.3871 1
H H23 1 0.8521 0.5999 0.0864 1
C C24 1 0.1515 0.5980 0.5470 1
C C25 1 0.2411 0.9947 0.2904 1
C C26 1 0.2463 0.0519 0.7036 1
C C27 1 0.2818 0.4019 0.9686 1
C C28 1 0.3304 0.4165 0.2612 1
C C29 1 0.6847 0.5470 0.7026 1
C C30 1 0.7319 0.5768 0.1209 1
C C31 1 0.7402 0.4941 0.3014 1
C C32 1 0.7500 0.9599 0.2717 1
C C33 1 0.7620 0.9852 0.6999 1
N N34 1 0.2499 0.6073 0.8741 1
N N35 1 0.4282 0.2652 0.9473 1
O O36 1 0.1145 0.0909 0.1658 1
O O37 1 0.2107 0.0563 0.8326 1
O O38 1 0.2783 0.0724 0.3671 1
O O39 1 0.3357 0.5901 0.1755 1
O O40 1 0.3844 0.0661 0.6429 1
O O41 1 0.4727 0.2570 0.3586 1
O O42 1 0.5315 0.7157 0.6394 1
O O43 1 0.6358 0.9066 0.3513 1
O O44 1 0.6997 0.3802 0.8054 1
O O45 1 0.7345 0.9056 0.6226 1
O O46 1 0.8142 0.9180 0.1643 1
O O47 1 0.9129 0.9117 0.7957 1
] | 0.055 | 0.237 | 0.0406 | 0.1765 |
MP | Al4InAgSe8 | data_[Al8In2Ag2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.2833]
_cell_length_b [10.8887]
_cell_length_c [8.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Al4InAgSe8]
_chemical_formula_sum '[Al8 In2 Ag2 Se16]'
_cell_volume [746.6182]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2397 0.7504 0.2456 1
Al Al1 2 0.0000 0.5117 0.0000 1
Al Al2 2 0.0000 0.9879 0.5000 1
In In3 2 0.0000 0.5022 0.5000 1
Ag Ag4 2 0.0000 0.9994 0.0000 1
Se Se5 4 0.0012 0.3647 0.7671 1
Se Se6 4 0.0056 0.8623 0.7345 1
Se Se7 4 0.2299 0.1348 0.4983 1
Se Se8 4 0.2358 0.6371 0.9991 1
] | 0.683 | 0.0 | 0.2504 | 0.0 |
MP | SrCa7Mn6Cr2O24 | data_[Sr4Ca28Mn24Cr8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7050]
_cell_length_b [10.8625]
_cell_length_c [15.1789]
_cell_angle_alpha [90.0034]
_cell_angle_beta [90.0063]
_cell_angle_gamma [90.0289]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Mn6Cr2O24]
_chemical_formula_sum '[Sr4 Ca28 Mn24 Cr8 O96]'
_cell_volume [1765.0440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0024 0.4842 0.3752 1
Sr Sr1 1 0.2469 0.2333 0.3759 1
Sr Sr2 1 0.2534 0.2675 0.1246 1
Sr Sr3 1 0.4977 0.0147 0.1247 1
Ca Ca4 1 0.0043 0.9775 0.3756 1
Ca Ca5 1 0.0045 0.9771 0.8743 1
Ca Ca6 1 0.0046 0.4782 0.8749 1
Ca Ca7 1 0.2454 0.7268 0.8753 1
Ca Ca8 1 0.2458 0.2281 0.8738 1
Ca Ca9 1 0.2463 0.7281 0.3746 1
Ca Ca10 1 0.2535 0.7692 0.1249 1
Ca Ca11 1 0.2543 0.2729 0.6253 1
Ca Ca12 1 0.2544 0.7727 0.6251 1
Ca Ca13 1 0.4951 0.5239 0.1250 1
Ca Ca14 1 0.4954 0.5229 0.6252 1
Ca Ca15 1 0.4954 0.0229 0.6251 1
Ca Ca16 1 0.5040 0.9772 0.8745 1
Ca Ca17 1 0.5045 0.4784 0.8747 1
Ca Ca18 1 0.5046 0.9765 0.3755 1
Ca Ca19 1 0.5049 0.4792 0.3750 1
Ca Ca20 1 0.7447 0.7269 0.3745 1
Ca Ca21 1 0.7448 0.2278 0.3762 1
Ca Ca22 1 0.7450 0.7265 0.8754 1
Ca Ca23 1 0.7456 0.2282 0.8738 1
Ca Ca24 1 0.7546 0.2729 0.6254 1
Ca Ca25 1 0.7547 0.7729 0.6249 1
Ca Ca26 1 0.7547 0.7706 0.1251 1
Ca Ca27 1 0.7555 0.2732 0.1247 1
Ca Ca28 1 0.9949 0.5246 0.1249 1
Ca Ca29 1 0.9954 0.0197 0.1248 1
Ca Ca30 1 0.9956 0.0228 0.6252 1
Ca Ca31 1 0.9958 0.5227 0.6252 1
Mn Mn32 1 0.0003 0.7510 0.2493 1
Mn Mn33 1 0.0005 0.7517 0.5010 1
Mn Mn34 1 0.2499 0.9999 0.7496 1
Mn Mn35 1 0.2499 0.9990 0.5010 1
Mn Mn36 1 0.2503 0.5004 0.7502 1
Mn Mn37 1 0.2504 0.5010 0.9992 1
Mn Mn38 1 0.2509 0.5019 0.5018 1
Mn Mn39 1 0.2510 0.5025 0.2486 1
Mn Mn40 1 0.4998 0.2504 0.7498 1
Mn Mn41 1 0.4999 0.7481 0.9989 1
Mn Mn42 1 0.5001 0.7499 0.7498 1
Mn Mn43 1 0.5002 0.7482 0.2507 1
Mn Mn44 1 0.5004 0.7500 0.5005 1
Mn Mn45 1 0.5015 0.2500 0.5012 1
Mn Mn46 1 0.7482 0.5001 0.5009 1
Mn Mn47 1 0.7486 0.5000 0.2491 1
Mn Mn48 1 0.7500 0.9999 0.7498 1
Mn Mn49 1 0.7500 0.9998 0.5004 1
Mn Mn50 1 0.7502 0.5002 0.7501 1
Mn Mn51 1 0.7505 0.5002 0.9999 1
Mn Mn52 1 0.9983 0.2493 0.5017 1
Mn Mn53 1 0.9995 0.2501 0.7499 1
Mn Mn54 1 0.9998 0.7497 0.9995 1
Mn Mn55 1 0.9998 0.7502 0.7502 1
Cr Cr56 1 0.2477 0.9974 0.9976 1
Cr Cr57 1 0.2478 0.9961 0.2517 1
Cr Cr58 1 0.5007 0.2517 0.9983 1
Cr Cr59 1 0.5023 0.2508 0.2506 1
Cr Cr60 1 0.7501 0.9991 0.2513 1
Cr Cr61 1 0.7505 0.9993 0.9986 1
Cr Cr62 1 0.9961 0.2497 0.2493 1
Cr Cr63 1 0.9972 0.2507 0.9989 1
O O64 1 0.0279 0.2392 0.1242 1
O O65 1 0.0389 0.7415 0.1243 1
O O66 1 0.0389 0.2391 0.6259 1
O O67 1 0.0390 0.7408 0.6257 1
O O68 1 0.1014 0.1019 0.4817 1
O O69 1 0.1026 0.6042 0.9788 1
O O70 1 0.1030 0.6042 0.7704 1
O O71 1 0.1030 0.1043 0.7710 1
O O72 1 0.1054 0.1020 0.2670 1
O O73 1 0.1055 0.1042 0.9808 1
O O74 1 0.1076 0.6098 0.2665 1
O O75 1 0.1081 0.6096 0.4842 1
O O76 1 0.1407 0.3586 0.2647 1
O O77 1 0.1433 0.3571 0.4864 1
O O78 1 0.1448 0.3552 0.9788 1
O O79 1 0.1452 0.8531 0.2699 1
O O80 1 0.1455 0.8529 0.9797 1
O O81 1 0.1466 0.3542 0.7706 1
O O82 1 0.1468 0.8544 0.4795 1
O O83 1 0.1470 0.8540 0.7709 1
O O84 1 0.2105 0.9894 0.6254 1
O O85 1 0.2109 0.4971 0.1237 1
O O86 1 0.2115 0.4904 0.6263 1
O O87 1 0.2147 0.9911 0.1246 1
O O88 1 0.2873 0.5091 0.3756 1
O O89 1 0.2876 0.0097 0.8741 1
O O90 1 0.2877 0.0039 0.3758 1
O O91 1 0.2898 0.5105 0.8745 1
O O92 1 0.3531 0.1462 0.7297 1
O O93 1 0.3531 0.6462 0.7294 1
O O94 1 0.3532 0.6460 0.0199 1
O O95 1 0.3541 0.6462 0.2296 1
O O96 1 0.3543 0.6462 0.5211 1
O O97 1 0.3550 0.1445 0.5217 1
O O98 1 0.3596 0.1423 0.0137 1
O O99 1 0.3618 0.1417 0.2359 1
O O100 1 0.3909 0.8895 0.0161 1
O O101 1 0.3910 0.8890 0.2333 1
O O102 1 0.3967 0.3955 0.5201 1
O O103 1 0.3969 0.3961 0.7294 1
O O104 1 0.3972 0.3993 0.2326 1
O O105 1 0.3972 0.8961 0.7297 1
O O106 1 0.3974 0.8955 0.5208 1
O O107 1 0.3983 0.3988 0.0176 1
O O108 1 0.4608 0.7597 0.8742 1
O O109 1 0.4613 0.7593 0.3758 1
O O110 1 0.4616 0.2610 0.8743 1
O O111 1 0.4713 0.2611 0.3753 1
O O112 1 0.5360 0.2451 0.1251 1
O O113 1 0.5393 0.7418 0.1248 1
O O114 1 0.5398 0.7399 0.6252 1
O O115 1 0.5401 0.2401 0.6252 1
O O116 1 0.6020 0.6038 0.2696 1
O O117 1 0.6021 0.6044 0.4807 1
O O118 1 0.6029 0.6034 0.9793 1
O O119 1 0.6031 0.6041 0.7703 1
O O120 1 0.6031 0.1042 0.7711 1
O O121 1 0.6038 0.1036 0.4794 1
O O122 1 0.6079 0.1052 0.9797 1
O O123 1 0.6094 0.1035 0.2701 1
O O124 1 0.6457 0.8531 0.2692 1
O O125 1 0.6458 0.8534 0.9807 1
O O126 1 0.6469 0.3543 0.7706 1
O O127 1 0.6471 0.3539 0.4806 1
O O128 1 0.6471 0.8541 0.4793 1
O O129 1 0.6472 0.8541 0.7709 1
O O130 1 0.6472 0.3543 0.9789 1
O O131 1 0.6477 0.3535 0.2690 1
O O132 1 0.7095 0.4898 0.1245 1
O O133 1 0.7099 0.4901 0.6254 1
O O134 1 0.7105 0.9898 0.6251 1
O O135 1 0.7221 0.9903 0.1248 1
O O136 1 0.7796 0.5102 0.3753 1
O O137 1 0.7893 0.0102 0.8752 1
O O138 1 0.7894 0.0099 0.3750 1
O O139 1 0.7898 0.5102 0.8748 1
O O140 1 0.8521 0.1458 0.5209 1
O O141 1 0.8526 0.6465 0.0204 1
O O142 1 0.8528 0.1462 0.7298 1
O O143 1 0.8530 0.6460 0.7294 1
O O144 1 0.8534 0.6458 0.2303 1
O O145 1 0.8538 0.6452 0.5199 1
O O146 1 0.8546 0.1459 0.2307 1
O O147 1 0.8548 0.1463 0.0184 1
O O148 1 0.8932 0.3967 0.2288 1
O O149 1 0.8939 0.3945 0.5222 1
O O150 1 0.8963 0.3979 0.0196 1
O O151 1 0.8967 0.8953 0.2305 1
O O152 1 0.8968 0.3962 0.7296 1
O O153 1 0.8970 0.8961 0.5204 1
O O154 1 0.8971 0.8953 0.0195 1
O O155 1 0.8971 0.8963 0.7298 1
O O156 1 0.9600 0.7606 0.8748 1
O O157 1 0.9605 0.2600 0.8751 1
O O158 1 0.9611 0.7588 0.3753 1
O O159 1 0.9620 0.2544 0.3747 1
] | 0.194 | 0.066 | 0.1058 | 0.0675 |
MP | P5(WO6)4 | data_[P20W16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.2038]
_cell_length_b [8.5180]
_cell_length_c [15.4224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [P5(WO6)4]
_chemical_formula_sum '[P20 W16 O96]'
_cell_volume [1973.1664]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0099 0.1734 0.3955 1
P P1 4 0.2444 0.4914 0.0399 1
P P2 4 0.2555 0.0054 0.9601 1
P P3 4 0.4899 0.3294 0.6027 1
P P4 4 0.4996 0.0982 0.2496 1
W W5 4 0.0955 0.1960 0.9793 1
W W6 4 0.1636 0.3144 0.3180 1
W W7 4 0.3365 0.1906 0.6812 1
W W8 4 0.4025 0.3044 0.0178 1
O O9 4 0.0057 0.2523 0.0201 1
O O10 4 0.0193 0.3028 0.8409 1
O O11 4 0.0244 0.0067 0.9171 1
O O12 4 0.0762 0.1959 0.2040 1
O O13 4 0.0826 0.4951 0.2728 1
O O14 4 0.0877 0.2433 0.3890 1
O O15 4 0.1558 0.4069 0.0137 1
O O16 4 0.1674 0.1189 0.0947 1
O O17 4 0.1767 0.1237 0.9263 1
O O18 4 0.2287 0.3720 0.2671 1
O O19 4 0.2310 0.1187 0.3770 1
O O20 4 0.2332 0.4201 0.4466 1
O O21 4 0.2641 0.3826 0.6207 1
O O22 4 0.2653 0.0816 0.5536 1
O O23 4 0.2734 0.1301 0.7338 1
O O24 4 0.3201 0.3730 0.0760 1
O O25 4 0.3303 0.3819 0.9016 1
O O26 4 0.3418 0.0838 0.9810 1
O O27 4 0.4106 0.2556 0.6042 1
O O28 4 0.4204 0.0131 0.7299 1
O O29 4 0.4237 0.3175 0.7913 1
O O30 4 0.4783 0.1956 0.1588 1
O O31 4 0.4826 0.4943 0.0849 1
O O32 4 0.4957 0.2414 0.9742 1
] | 2.467 | 0.006 | 0.5025 | 0.0101 |
MP | Gd2S2O | data_[Gd8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3738]
_cell_length_b [7.0185]
_cell_length_c [6.9437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd2S2O]
_chemical_formula_sum '[Gd8 S8 O4]'
_cell_volume [402.9828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.1375 0.0548 0.2503 1
Gd Gd1 4 0.4223 0.6403 0.1828 1
S S2 4 0.0766 0.7241 0.0296 1
S S3 4 0.3215 0.1385 0.9289 1
O O4 4 0.3826 0.5872 0.8509 1
] | 1.721 | 0.08 | 0.4225 | 0.0783 |
MP | La2SiO5 | data_[La16Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.0191]
_cell_length_b [7.1447]
_cell_length_c [11.1451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2SiO5]
_chemical_formula_sum '[La16 Si8 O40]'
_cell_volume [1016.1832]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0374 0.2519 0.9655 1
La La1 8 0.1464 0.3829 0.3352 1
Si Si2 8 0.1796 0.9125 0.3069 1
O O3 8 0.0152 0.4105 0.3937 1
O O4 8 0.0957 0.0010 0.6484 1
O O5 8 0.1194 0.2769 0.8168 1
O O6 8 0.1966 0.0633 0.4296 1
O O7 8 0.2070 0.3584 0.1720 1
] | 4.577 | 0.022 | 0.6511 | 0.0285 |
MP | RbErSe2 | data_[Rb3Er3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2131]
_cell_length_b [4.2131]
_cell_length_c [23.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbErSe2]
_chemical_formula_sum '[Rb3 Er3 Se6]'
_cell_volume [368.4599]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Er Er1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2313 1
] | 1.977 | 0.0 | 0.4526 | 0.0 |
MP | Na2Zn(SnS3)2 | data_[Na16Zn8Sn16S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.1836]
_cell_length_b [23.9930]
_cell_length_c [7.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na2Zn(SnS3)2]
_chemical_formula_sum '[Na16 Zn8 Sn16 S48]'
_cell_volume [2347.7570]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0804 0.2026 0.4273 1
Zn Zn1 8 0.0000 0.0000 0.6661 1
Sn Sn2 16 0.1236 0.1114 0.9380 1
S S3 16 0.0377 0.4216 0.9845 1
S S4 16 0.0545 0.3643 0.4961 1
S S5 16 0.1045 0.2664 0.0992 1
] | 1.727 | 0.0 | 0.4232 | 0.0 |
MP | CsAuO | data_[Cs8Au8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.4054]
_cell_length_b [10.4054]
_cell_length_c [6.3179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CsAuO]
_chemical_formula_sum '[Cs8 Au8 O8]'
_cell_volume [684.0528]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.3013 0.5000 1
Au Au1 8 0.1447 0.1447 0.0000 1
O O2 8 0.0000 0.2802 0.0000 1
] | 1.383 | 0.0 | 0.3771 | 0.0 |
MP | Sr3(GeN2)2 | data_[Sr12Ge8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.1432]
_cell_length_b [10.1677]
_cell_length_c [9.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Sr3(GeN2)2]
_chemical_formula_sum '[Sr12 Ge8 N16]'
_cell_volume [609.6593]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1276 0.1600 0.9313 1
Sr Sr1 4 0.2500 0.0000 0.6087 1
Ge Ge2 4 0.0510 0.2500 0.2500 1
Ge Ge3 4 0.2500 0.0000 0.2672 1
N N4 8 0.0100 0.0468 0.1613 1
N N5 8 0.2428 0.6572 0.1169 1
] | 0.979 | 0.222 | 0.311 | 0.1684 |
MP | Li6FeNiP2(CO7)2 | data_[Li6Fe1Ni1P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9763]
_cell_length_b [6.4955]
_cell_length_c [8.4712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6FeNiP2(CO7)2]
_chemical_formula_sum '[Li6 Fe1 Ni1 P2 C2 O14]'
_cell_volume [272.5180]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2600 0.2307 0.7257 1
Li Li1 2 0.7383 0.2668 0.2726 1
Li Li2 1 0.2159 0.5000 0.1043 1
Li Li3 1 0.7871 0.0000 0.8946 1
Fe Fe4 1 0.7839 0.5000 0.6634 1
Ni Ni5 1 0.2073 0.0000 0.3328 1
P P6 1 0.2732 0.5000 0.4106 1
P P7 1 0.7288 0.0000 0.5858 1
C C8 1 0.3121 0.0000 0.0422 1
C C9 1 0.6872 0.5000 0.9634 1
O O10 2 0.1657 0.3129 0.3080 1
O O11 2 0.8340 0.1850 0.6912 1
O O12 1 0.0619 0.0000 0.0726 1
O O13 1 0.1757 0.5000 0.5782 1
O O14 1 0.3813 0.0000 0.8983 1
O O15 1 0.4127 0.0000 0.5625 1
O O16 1 0.4960 0.0000 0.1637 1
O O17 1 0.5006 0.5000 0.8432 1
O O18 1 0.5889 0.5000 0.4283 1
O O19 1 0.6192 0.5000 0.1072 1
O O20 1 0.8350 0.0000 0.4207 1
O O21 1 0.9367 0.5000 0.9329 1
] | 3.176 | 0.041 | 0.5618 | 0.0465 |
MP | Ba2CoO4 | data_[Ba8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7006]
_cell_length_b [5.9556]
_cell_length_c [10.6639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2CoO4]
_chemical_formula_sum '[Ba8 Co4 O16]'
_cell_volume [489.0573]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0092 0.2500 0.1904 1
Ba Ba1 4 0.1482 0.7500 0.4260 1
Co Co2 4 0.2238 0.7500 0.0774 1
O O3 8 0.1850 0.0026 0.6477 1
O O4 4 0.0081 0.2500 0.9185 1
O O5 4 0.1907 0.2500 0.4178 1
] | 0.043 | 0.002 | 0.0335 | 0.0042 |
MP | MgMnSiO4 | data_[Mg4Mn4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6726]
_cell_length_b [6.2133]
_cell_length_c [4.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgMnSiO4]
_chemical_formula_sum '[Mg4 Mn4 Si4 O16]'
_cell_volume [321.1584]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.2214 0.2500 0.5127 1
Si Si2 4 0.0904 0.7500 0.5785 1
O O3 8 0.1576 0.5375 0.7228 1
O O4 4 0.0501 0.2500 0.2670 1
O O5 4 0.0853 0.7500 0.2409 1
] | 3.131 | 0.0 | 0.5584 | 0.0 |
MP | KIn(TeO3)2 | data_[K4In4Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6108]
_cell_length_b [5.9378]
_cell_length_c [8.4569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KIn(TeO3)2]
_chemical_formula_sum '[K4 In4 Te8 O24]'
_cell_volume [683.4689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1298 0.2500 0.4958 1
In In1 4 0.0935 0.7500 0.2110 1
Te Te2 4 0.0738 0.7500 0.7871 1
Te Te3 4 0.1971 0.2500 0.9897 1
O O4 8 0.0056 0.5070 0.6939 1
O O5 8 0.2022 0.0053 0.1336 1
O O6 4 0.0126 0.7500 0.9886 1
O O7 4 0.1647 0.7500 0.4470 1
] | 2.872 | 0.0 | 0.5379 | 0.0 |
MP | TmCrO3 | data_[Tm1Cr1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8337]
_cell_length_b [3.8337]
_cell_length_c [3.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmCrO3]
_chemical_formula_sum '[Tm1 Cr1 O3]'
_cell_volume [56.3432]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.929 | 0.399 | 0.4472 | 0.2543 |
MP | K3Nb2CuSe12 | data_[K12Nb8Cu4Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7077]
_cell_length_b [13.9076]
_cell_length_c [17.6897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Nb2CuSe12]
_chemical_formula_sum '[K12 Nb8 Cu4 Se48]'
_cell_volume [2101.8064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1636 0.6027 0.6580 1
K K1 4 0.2634 0.0835 0.5062 1
K K2 4 0.3585 0.5901 0.2717 1
Nb Nb3 4 0.0897 0.7244 0.9223 1
Nb Nb4 4 0.2903 0.2251 0.2767 1
Cu Cu5 4 0.3899 0.6959 0.0769 1
Se Se6 4 0.0071 0.1806 0.2457 1
Se Se7 4 0.0982 0.5897 0.4347 1
Se Se8 4 0.1175 0.5731 0.8424 1
Se Se9 4 0.1362 0.6687 0.0640 1
Se Se10 4 0.1395 0.1086 0.6721 1
Se Se11 4 0.1578 0.1641 0.1090 1
Se Se12 4 0.1668 0.2212 0.8703 1
Se Se13 4 0.3713 0.7357 0.9353 1
Se Se14 4 0.4272 0.0733 0.3395 1
Se Se15 4 0.4383 0.2029 0.7000 1
Se Se16 4 0.4968 0.1397 0.8616 1
Se Se17 4 0.4985 0.6108 0.4948 1
] | 1.266 | 0.0 | 0.3595 | 0.0 |
MP | Na3AlH6 | data_[Na24Al8H48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.4678]
_cell_length_b [9.2236]
_cell_length_c [17.7728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Na3AlH6]
_chemical_formula_sum '[Na24 Al8 H48]'
_cell_volume [896.3374]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1896 0.7492 0.6646 1
Na Na1 8 0.2546 0.0828 0.5517 1
Na Na2 8 0.3022 0.0892 0.1528 1
Al Al3 4 0.2168 0.7500 0.0000 1
Al Al4 4 0.2581 0.0773 0.7500 1
H H5 8 0.0219 0.1878 0.0608 1
H H6 8 0.0497 0.0285 0.6787 1
H H7 8 0.2209 0.5884 0.5502 1
H H8 8 0.4402 0.6733 0.0613 1
H H9 8 0.4651 0.1252 0.6780 1
H H10 4 0.1356 0.2424 0.2500 1
H H11 4 0.3825 0.6011 0.2500 1
] | 2.556 | 0.013 | 0.5107 | 0.0188 |
MP | Tb2WO6 | data_[Tb8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.7336]
_cell_length_b [5.4193]
_cell_length_c [11.5265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Tb2WO6]
_chemical_formula_sum '[Tb8 W4 O24]'
_cell_volume [467.7720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2032 0.1887 0.0776 1
Tb Tb1 2 0.0000 0.2621 0.7500 1
Tb Tb2 2 0.5000 0.3166 0.7500 1
W W3 4 0.2786 0.2541 0.3863 1
O O4 4 0.0623 0.0391 0.3960 1
O O5 4 0.1487 0.4756 0.9307 1
O O6 4 0.2142 0.4632 0.2289 1
O O7 4 0.2906 0.0136 0.7714 1
O O8 4 0.3658 0.1483 0.5475 1
O O9 4 0.4902 0.3635 0.1122 1
] | 3.649 | 0.0 | 0.5953 | 0.0 |
MP | NaNbO3 | data_[Na8Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8513]
_cell_length_b [7.9341]
_cell_length_c [7.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na8 Nb8 O24]'
_cell_volume [494.8707]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0035 0.7500 1
Na Na1 4 0.0000 0.4891 0.2500 1
Nb Nb2 8 0.2500 0.2500 0.0000 1
O O3 8 0.0000 0.2911 0.5392 1
O O4 8 0.2070 0.0000 0.0000 1
O O5 8 0.2098 0.2565 0.2500 1
] | 1.681 | 0.027 | 0.4175 | 0.0335 |
MP | Rb3Ge7HO20 | data_[Rb9Ge21H3O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [11.0758]
_cell_length_b [11.0758]
_cell_length_c [13.7330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Rb3Ge7HO20]
_chemical_formula_sum '[Rb9 Ge21 H3 O60]'
_cell_volume [1458.9816]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 9 0.1697 0.3395 0.8164 1
Ge Ge1 9 0.1038 0.2077 0.5335 1
Ge Ge2 9 0.1683 0.3366 0.3194 1
Ge Ge3 3 0.0000 0.0000 0.3524 1
H H4 3 0.0000 0.0000 0.5488 1
O O5 18 0.0098 0.2657 0.6118 1
O O6 9 0.0439 0.5219 0.7518 1
O O7 9 0.0809 0.1618 0.2799 1
O O8 9 0.1511 0.0756 0.4576 1
O O9 9 0.1754 0.3508 0.4485 1
O O10 3 0.0000 0.0000 0.6199 1
O O11 3 0.0000 0.0000 0.8203 1
] | 0.796 | 0.313 | 0.2751 | 0.2151 |
MP | LiAlH4 | data_[Li4Al4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8619]
_cell_length_b [7.8247]
_cell_length_c [7.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAlH4]
_chemical_formula_sum '[Li4 Al4 H16]'
_cell_volume [277.9789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.4293 0.0352 0.6757 1
Al Al1 4 0.1397 0.7022 0.4323 1
H H2 4 0.1824 0.5990 0.2643 1
H H3 4 0.2019 0.2360 0.6276 1
H H4 4 0.2382 0.5826 0.6142 1
H H5 4 0.3538 0.6280 0.9778 1
] | 4.746 | 0.013 | 0.6601 | 0.0188 |
MP | BaGa2(GeO4)2 | data_[Ba4Ga8Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9109]
_cell_length_b [10.0720]
_cell_length_c [9.4806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaGa2(GeO4)2]
_chemical_formula_sum '[Ba4 Ga8 Ge8 O32]'
_cell_volume [850.8714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2506 0.5874 0.8912 1
Ga Ga1 4 0.0677 0.5796 0.2713 1
Ga Ga2 4 0.4292 0.1925 0.9383 1
Ge Ge3 4 0.0627 0.1968 0.9357 1
Ge Ge4 4 0.4369 0.5831 0.2652 1
O O5 4 0.0074 0.5895 0.6994 1
O O6 4 0.0579 0.1353 0.3769 1
O O7 4 0.0691 0.6918 0.4246 1
O O8 4 0.2400 0.1457 0.9949 1
O O9 4 0.2554 0.5868 0.1858 1
O O10 4 0.4361 0.6919 0.4103 1
O O11 4 0.4424 0.1327 0.3744 1
O O12 4 0.4933 0.5773 0.6972 1
] | 3.246 | 0.0 | 0.567 | 0.0 |
MP | Ho2(SeO4)3 | data_[Ho8Se12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0942]
_cell_length_b [11.5936]
_cell_length_c [11.3054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2(SeO4)3]
_chemical_formula_sum '[Ho8 Se12 O48]'
_cell_volume [883.4491]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1671 0.1247 0.5945 1
Se Se1 8 0.1572 0.3712 0.0755 1
Se Se2 4 0.0000 0.1198 0.2500 1
O O3 8 0.0229 0.4470 0.3945 1
O O4 8 0.0522 0.2849 0.9564 1
O O5 8 0.1206 0.2005 0.3775 1
O O6 8 0.1610 0.0496 0.9578 1
O O7 8 0.1699 0.0437 0.2117 1
O O8 8 0.2204 0.1925 0.7894 1
] | 3.172 | 0.086 | 0.5615 | 0.0827 |
MP | Ba3YI9 | data_[Ba12Y4I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3024]
_cell_length_b [8.2619]
_cell_length_c [20.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3YI9]
_chemical_formula_sum '[Ba12 Y4 I36]'
_cell_volume [2412.4482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0494 0.7500 0.0985 1
Ba Ba1 4 0.1902 0.7500 0.5276 1
Ba Ba2 4 0.2345 0.2500 0.3249 1
Y Y3 4 0.0211 0.2500 0.6755 1
I I4 8 0.0670 0.0091 0.4137 1
I I5 8 0.0817 0.5055 0.7685 1
I I6 8 0.1372 0.5026 0.9617 1
I I7 4 0.1615 0.7500 0.2526 1
I I8 4 0.1689 0.2500 0.1607 1
I I9 4 0.1863 0.2500 0.5841 1
] | 2.99 | 0.062 | 0.5474 | 0.0643 |
MP | Ba2TbCl7 | data_[Ba8Tb4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9183]
_cell_length_b [15.7271]
_cell_length_c [10.6426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2TbCl7]
_chemical_formula_sum '[Ba8 Tb4 Cl28]'
_cell_volume [1157.8609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2339 0.5609 0.8238 1
Ba Ba1 4 0.2342 0.2203 0.9508 1
Tb Tb2 4 0.2817 0.6271 0.2814 1
Cl Cl3 4 0.0114 0.7427 0.8018 1
Cl Cl4 4 0.0134 0.6049 0.0860 1
Cl Cl5 4 0.2048 0.0403 0.7872 1
Cl Cl6 4 0.2089 0.6396 0.5283 1
Cl Cl7 4 0.3704 0.0710 0.1242 1
Cl Cl8 4 0.4993 0.7276 0.7944 1
Cl Cl9 4 0.4996 0.1045 0.4290 1
] | 4.853 | 0.003 | 0.6657 | 0.0058 |
MP | Li2VCr2O6 | data_[Li12V6Cr12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9460]
_cell_length_b [8.9575]
_cell_length_c [6.0030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2VCr2O6]
_chemical_formula_sum '[Li12 V6 Cr12 O36]'
_cell_volume [673.8795]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1669 0.1661 0.3269 1
Li Li1 4 0.0000 0.3308 0.0000 1
V V2 4 0.0000 0.3360 0.5000 1
V V3 2 0.0000 0.0000 0.5000 1
Cr Cr4 8 0.1664 0.1647 0.8360 1
Cr Cr5 4 0.1648 0.5000 0.8362 1
O O6 8 0.0031 0.1715 0.7221 1
O O7 8 0.1541 0.3293 0.5979 1
O O8 8 0.1727 0.3284 0.0597 1
O O9 4 0.0048 0.5000 0.7293 1
O O10 4 0.1502 0.0000 0.5876 1
O O11 4 0.1783 0.0000 0.0695 1
] | 1.321 | 0.053 | 0.3679 | 0.0569 |
MP | P2H4PbO8 | data_[P4H8Pb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9727]
_cell_length_b [8.3189]
_cell_length_c [8.4079]
_cell_angle_alpha [105.3961]
_cell_angle_beta [110.2909]
_cell_angle_gamma [95.5399]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H4PbO8]
_chemical_formula_sum '[P4 H8 Pb2 O16]'
_cell_volume [369.4615]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0197 0.7513 0.6641 1
P P1 2 0.3145 0.7787 0.1913 1
H H2 2 0.1936 0.8310 0.4138 1
H H3 2 0.2096 0.5066 0.4472 1
H H4 2 0.2170 0.2509 0.6119 1
H H5 2 0.4465 0.5451 0.2202 1
Pb Pb6 2 0.3012 0.1607 0.0527 1
O O7 2 0.0027 0.9071 0.8015 1
O O8 2 0.0448 0.2151 0.5253 1
O O9 2 0.0539 0.6997 0.0701 1
O O10 2 0.2057 0.3938 0.3679 1
O O11 2 0.2554 0.6897 0.7005 1
O O12 2 0.3494 0.8346 0.3951 1
O O13 2 0.4489 0.9183 0.1488 1
O O14 2 0.4987 0.3546 0.8066 1
] | 4.302 | 0.052 | 0.6357 | 0.056 |
MP | RbAlBP2HO9 | data_[Rb4Al4B4P8H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3782]
_cell_length_b [8.5309]
_cell_length_c [9.5077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbAlBP2HO9]
_chemical_formula_sum '[Rb4 Al4 B4 P8 H4 O36]'
_cell_volume [738.7883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3092 0.6082 0.4394 1
Al Al1 4 0.2997 0.1539 0.5686 1
B B2 4 0.1636 0.5495 0.8012 1
P P3 4 0.0866 0.2359 0.7782 1
P P4 4 0.4282 0.0656 0.2944 1
H H5 4 0.1123 0.5657 0.0032 1
O O6 4 0.0813 0.6936 0.7525 1
O O7 4 0.0816 0.0880 0.2295 1
O O8 4 0.1563 0.2192 0.9395 1
O O9 4 0.1603 0.1323 0.6850 1
O O10 4 0.1948 0.5362 0.9632 1
O O11 4 0.3065 0.5693 0.7654 1
O O12 4 0.3981 0.1695 0.1583 1
O O13 4 0.4179 0.1553 0.4315 1
O O14 4 0.4234 0.0139 0.6946 1
] | 5.408 | 0.0 | 0.6928 | 0.0 |
MP | ZnF2 | data_[Zn2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8025]
_cell_length_b [4.8025]
_cell_length_c [3.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [ZnF2]
_chemical_formula_sum '[Zn2 F4]'
_cell_volume [73.4604]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1958 0.8042 0.5000 1
] | 3.459 | 0.0 | 0.5823 | 0.0 |
MP | CsP7 | data_[Cs4P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.9091]
_cell_length_b [9.5980]
_cell_length_c [9.7733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CsP7]
_chemical_formula_sum '[Cs4 P28]'
_cell_volume [929.5198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2474 0.7154 0.7563 1
P P1 4 0.0336 0.2483 0.0004 1
P P2 4 0.1339 0.3343 0.6147 1
P P3 4 0.1341 0.3328 0.3846 1
P P4 4 0.1635 0.0690 0.0011 1
P P5 4 0.1812 0.1129 0.6596 1
P P6 4 0.1822 0.1117 0.3414 1
P P7 4 0.1839 0.4091 0.9991 1
] | 1.314 | 0.0 | 0.3668 | 0.0 |
MP | Na5Mn2As(CO4)4 | data_[Na40Mn16As8C32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.1348]
_cell_length_b [14.3757]
_cell_length_c [14.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na5Mn2As(CO4)4]
_chemical_formula_sum '[Na40 Mn16 As8 C32 O128]'
_cell_volume [2888.6850]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0064 0.2889 0.8732 1
Na Na1 16 0.0377 0.2438 0.6226 1
Na Na2 8 0.0000 0.0000 0.1624 1
Mn Mn3 16 0.1226 0.3768 0.2495 1
As As4 8 0.0000 0.0000 0.3751 1
C C5 16 0.0913 0.0923 0.7861 1
C C6 16 0.0921 0.4073 0.4664 1
O O7 16 0.0229 0.3936 0.5251 1
O O8 16 0.0239 0.1074 0.7259 1
O O9 16 0.0697 0.4307 0.8041 1
O O10 16 0.0736 0.0720 0.4389 1
O O11 16 0.0973 0.1461 0.8590 1
O O12 16 0.0986 0.2759 0.0220 1
O O13 16 0.0991 0.2249 0.2298 1
O O14 16 0.1031 0.3504 0.3953 1
] | 0.006 | 0.067 | 0.007 | 0.0682 |
MP | V6Fe4(CuO8)3 | data_[V6Fe4Cu3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6661]
_cell_length_b [8.1556]
_cell_length_c [9.9544]
_cell_angle_alpha [106.7806]
_cell_angle_beta [103.0439]
_cell_angle_gamma [102.4773]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V6Fe4(CuO8)3]
_chemical_formula_sum '[V6 Fe4 Cu3 O24]'
_cell_volume [481.2737]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1133 0.1077 0.3385 1
V V1 2 0.2164 0.6553 0.2659 1
V V2 2 0.4144 0.7344 0.8771 1
Fe Fe3 2 0.0395 0.2003 0.0097 1
Fe Fe4 2 0.3783 0.9489 0.6071 1
Cu Cu5 2 0.2826 0.2901 0.7994 1
Cu Cu6 1 0.0000 0.5000 0.5000 1
O O7 2 0.0035 0.7163 0.1657 1
O O8 2 0.0796 0.0607 0.1477 1
O O9 2 0.1240 0.0168 0.6492 1
O O10 2 0.1346 0.3251 0.4237 1
O O11 2 0.1749 0.4362 0.1770 1
O O12 2 0.2014 0.6904 0.4486 1
O O13 2 0.2414 0.7952 0.9730 1
O O14 2 0.3073 0.5108 0.7666 1
O O15 2 0.3327 0.0393 0.4280 1
O O16 2 0.3354 0.2251 0.9881 1
O O17 2 0.4377 0.8531 0.7585 1
O O18 2 0.4739 0.7711 0.2649 1
] | 0.391 | 0.022 | 0.1739 | 0.0285 |
MP | Mg2Al3VS8 | data_[Mg6Al9V3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2389]
_cell_length_b [7.2389]
_cell_length_c [17.8148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Al3VS8]
_chemical_formula_sum '[Mg6 Al9 V3 S24]'
_cell_volume [808.4610]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.3749 1
Al Al1 9 0.0000 0.5000 0.5000 1
V V2 3 -0.0000 -0.0000 0.0000 1
S S3 18 0.0313 0.5157 0.7545 1
S S4 6 0.0000 0.0000 0.2378 1
] | 0.015 | 0.058 | 0.0146 | 0.061 |
MP | LiZnCu2 | data_[Li2Zn2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3861]
_cell_length_b [9.8386]
_cell_length_c [13.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiZnCu2]
_chemical_formula_sum '[Li2 Zn2 Cu4]'
_cell_volume [1225.4519]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.0000 1
Cu Cu2 4 0.0000 0.2594 0.0000 1
] | 0.295 | 1.429 | 0.143 | 0.5535 |
MP | Mg4FeO5 | data_[Mg12Fe3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0189]
_cell_length_b [3.0189]
_cell_length_c [37.2658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg4FeO5]
_chemical_formula_sum '[Mg12 Fe3 O15]'
_cell_volume [294.1205]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.1996 1
Mg Mg1 6 0.0000 0.0000 0.4012 1
Fe Fe2 3 -0.0000 -0.0000 0.0000 1
O O3 6 0.0000 0.0000 0.1009 1
O O4 6 0.0000 0.0000 0.7024 1
O O5 3 -0.0000 -0.0000 0.5000 1
] | 2.823 | 0.01 | 0.5339 | 0.0152 |
MP | CaBi2B2O7 | data_[Ca4Bi8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9837]
_cell_length_b [12.7652]
_cell_length_c [5.5629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaBi2B2O7]
_chemical_formula_sum '[Ca4 Bi8 B8 O28]'
_cell_volume [637.9406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1743 0.2500 0.4461 1
Bi Bi1 8 0.1676 0.5916 0.4336 1
B B2 8 0.0238 0.1201 0.9850 1
O O3 8 0.1018 0.1108 0.1958 1
O O4 8 0.1075 0.1213 0.7701 1
O O5 8 0.1286 0.6246 0.0370 1
O O6 4 0.1274 0.7500 0.5359 1
] | 3.171 | 0.009 | 0.5614 | 0.014 |
MP | CaMnZnAs2H3O10 | data_[Ca1Mn1Zn1As2H3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5579]
_cell_length_b [5.6206]
_cell_length_c [7.4051]
_cell_angle_alpha [111.2599]
_cell_angle_beta [96.5037]
_cell_angle_gamma [109.5614]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMnZnAs2H3O10]
_chemical_formula_sum '[Ca1 Mn1 Zn1 As2 H3 O10]'
_cell_volume [195.7517]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0016 0.0011 0.0008 1
Mn Mn1 1 0.5063 0.4997 0.4991 1
Zn Zn2 1 0.0002 0.9853 0.4965 1
As As3 1 0.4178 0.7908 0.2020 1
As As4 1 0.5862 0.2081 0.7982 1
H H5 1 0.0300 0.4938 0.5199 1
H H6 1 0.2104 0.5462 0.7464 1
H H7 1 0.7934 0.4545 0.2658 1
O O8 1 0.1710 0.4450 0.5910 1
O O9 1 0.2468 0.7094 0.9679 1
O O10 1 0.2482 0.0781 0.7639 1
O O11 1 0.3148 0.0374 0.3522 1
O O12 1 0.3242 0.4951 0.2529 1
O O13 1 0.6791 0.5055 0.7492 1
O O14 1 0.6844 0.9606 0.6443 1
O O15 1 0.7551 0.9231 0.2367 1
O O16 1 0.7566 0.2881 0.0313 1
O O17 1 0.8338 0.5543 0.4178 1
] | 2.749 | 0.007 | 0.5276 | 0.0115 |
MP | Nd6S4N3Cl | data_[Nd24S16N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8208]
_cell_length_b [4.0235]
_cell_length_c [26.7145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd6S4N3Cl]
_chemical_formula_sum '[Nd24 S16 N12 Cl4]'
_cell_volume [1270.5611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0550 0.7500 0.6908 1
Nd Nd1 4 0.0576 0.7500 0.4263 1
Nd Nd2 4 0.0874 0.7500 0.9595 1
Nd Nd3 4 0.1163 0.7500 0.2055 1
Nd Nd4 4 0.2330 0.2500 0.3313 1
Nd Nd5 4 0.2342 0.2500 0.0654 1
S S6 4 0.0456 0.2500 0.1345 1
S S7 4 0.1455 0.2500 0.5075 1
S S8 4 0.1830 0.2500 0.6414 1
S S9 4 0.2149 0.2500 0.8966 1
N N10 4 0.0606 0.2500 0.3764 1
N N11 4 0.0978 0.2500 0.0093 1
N N12 4 0.1113 0.2500 0.2605 1
Cl Cl13 4 0.1316 0.2500 0.7680 1
] | 1.253 | 0.028 | 0.3575 | 0.0345 |
MP | SbH2SO3F7 | data_[Sb4H8S4O12F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0325]
_cell_length_b [13.7304]
_cell_length_c [10.8633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbH2SO3F7]
_chemical_formula_sum '[Sb4 H8 S4 O12 F28]'
_cell_volume [827.0289]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0118 0.5184 0.2672 1
H H1 4 0.2304 0.1604 0.0216 1
H H2 4 0.4440 0.5809 0.7682 1
S S3 4 0.4941 0.7337 0.8164 1
O O4 4 0.2842 0.2055 0.1159 1
O O5 4 0.3848 0.7331 0.8904 1
O O6 4 0.4419 0.1369 0.7154 1
F F7 4 0.1135 0.5504 0.9195 1
F F8 4 0.1174 0.1386 0.3416 1
F F9 4 0.1216 0.5794 0.4578 1
F F10 4 0.1262 0.1072 0.8801 1
F F11 4 0.2937 0.5078 0.7680 1
F F12 4 0.3159 0.5374 0.3099 1
F F13 4 0.3184 0.7225 0.1495 1
] | 5.05 | 0.006 | 0.6756 | 0.0101 |
MP | Ga2CuCl8 | data_[Ga4Cu2Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9109]
_cell_length_b [7.7405]
_cell_length_c [12.7723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga2CuCl8]
_chemical_formula_sum '[Ga4 Cu2 Cl16]'
_cell_volume [679.7915]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1915 0.7394 0.1833 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.1075 0.2337 0.9101 1
Cl Cl3 4 0.1666 0.7226 0.8487 1
Cl Cl4 4 0.2897 0.5122 0.6065 1
Cl Cl5 4 0.3539 0.5219 0.1382 1
] | 0.598 | 0.0 | 0.2303 | 0.0 |
MP | MgMnO3 | data_[Mg4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2276]
_cell_length_b [7.3044]
_cell_length_c [5.0081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgMnO3]
_chemical_formula_sum '[Mg4 Mn4 O12]'
_cell_volume [191.2315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0649 0.2500 0.9825 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1930 0.5664 0.1871 1
O O3 4 0.0568 0.7500 0.6268 1
] | 0.627 | 0.077 | 0.2373 | 0.076 |
MP | K3AgO2 | data_[K48Ag16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [12.5122]
_cell_length_b [12.5417]
_cell_length_c [13.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K3AgO2]
_chemical_formula_sum '[K48 Ag16 O32]'
_cell_volume [2184.6304]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0009 0.7888 0.7728 1
K K1 4 0.0130 0.4986 0.4298 1
K K2 4 0.0137 0.2947 0.0052 1
K K3 4 0.0249 0.2230 0.4976 1
K K4 4 0.0494 0.2526 0.2442 1
K K5 4 0.0657 0.0770 0.8677 1
K K6 4 0.1942 0.8038 0.1362 1
K K7 4 0.2054 0.7008 0.3514 1
K K8 4 0.2099 0.9883 0.4898 1
K K9 4 0.2192 0.5204 0.0076 1
K K10 4 0.2350 0.5382 0.7447 1
K K11 4 0.2417 0.0396 0.2366 1
Ag Ag12 4 0.0006 0.0103 0.6472 1
Ag Ag13 4 0.0022 0.5047 0.1712 1
Ag Ag14 4 0.2286 0.7642 0.9033 1
Ag Ag15 4 0.2342 0.7436 0.5829 1
O O16 4 0.1140 0.8885 0.3277 1
O O17 4 0.1161 0.3975 0.8595 1
O O18 4 0.1162 0.8813 0.9296 1
O O19 4 0.1166 0.6209 0.1738 1
O O20 4 0.1194 0.1206 0.6625 1
O O21 4 0.1206 0.6275 0.5630 1
O O22 4 0.1481 0.1415 0.0867 1
O O23 4 0.1562 0.3500 0.3892 1
] | 1.751 | 0.0 | 0.4262 | 0.0 |
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